data_25488 ####################### # 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 Zwitterionic Membrane ; _BMRB_accession_number 25488 _BMRB_flat_file_name bmr25488.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 Steven 'Van Doren' R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 994 "13C chemical shifts" 62 "15N chemical shifts" 223 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' 25489 'PRO Form of Human Matrilysin (proMMP-7) in Complex with Anionic Membrane' 2MZH '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 Zwitterionic Membrane' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'CALCIUM ION_1' $entity_CA 'ZINC ION_1' $entity_ZN 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE_1 $entity_PX4 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $entity_1 'E. coli' 562 Bacteria . Escherichia coli BL21(DE3) 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' 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)]' 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE 50 mM 'natural abundance' 1,2-DIHEXANEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE 100 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-(5-doxyl)-sn-glycero-3-phosphocholine 1.5 mM 'natural abundance' 1-palmitoyl-2-stearoyl-(14-doxyl)-sn-glycero-3-phosphocholine 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 8.738 . 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 8.919 . 1 19 9 10 GLU HA H 4.252 . 1 20 9 10 GLU N N 122.551 . 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 0.959 . 1 25 10 11 LEU N N 120.638 . 1 26 11 12 GLN H H 7.807 . 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 119.889 . 1 30 12 13 TRP H H 8.202 . 1 31 12 13 TRP HE1 H 10.108 . 1 32 12 13 TRP N N 120.951 . 1 33 12 13 TRP NE1 N 129.530 . 1 34 13 14 GLU H H 8.436 . 1 35 13 14 GLU N N 121.870 . 1 36 14 15 GLN H H 8.159 . 1 37 14 15 GLN HA H 4.169 . 1 38 14 15 GLN HB2 H 2.160 . 1 39 14 15 GLN HB3 H 2.160 . 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 120.646 . 1 43 15 16 ALA H H 8.355 . 1 44 15 16 ALA HA H 4.338 . 1 45 15 16 ALA HB H 1.243 . 1 46 15 16 ALA N N 123.216 . 1 47 16 17 GLN H H 8.440 . 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 6.723 . 1 53 16 17 GLN HE22 H 7.592 . 1 54 16 17 GLN N N 117.766 . 1 55 16 17 GLN NE2 N 112.184 . 1 56 17 18 ASP H H 7.899 . 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 120.090 . 1 61 18 19 TYR H H 8.264 . 1 62 18 19 TYR HB2 H 3.411 . 1 63 18 19 TYR HB3 H 3.411 . 1 64 18 19 TYR N N 122.296 . 1 65 19 20 LEU H H 8.687 . 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 0.741 . 1 69 19 20 LEU HD2 H 0.557 . 1 70 19 20 LEU CD1 C 24.636 . 1 71 19 20 LEU CD2 C 25.321 . 1 72 19 20 LEU N N 117.675 . 1 73 20 21 LYS H H 8.790 . 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 124.620 . 1 82 21 22 ARG H H 7.835 . 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 117.608 . 1 91 22 23 PHE H H 8.003 . 1 92 22 23 PHE N N 112.136 . 1 93 23 24 TYR H H 7.678 . 1 94 23 24 TYR HB2 H 3.000 . 1 95 23 24 TYR N N 116.244 . 1 96 24 25 LEU H H 7.238 . 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 0.783 . 1 101 24 25 LEU HD2 H 0.738 . 1 102 24 25 LEU CD1 C 24.968 . 1 103 24 25 LEU CD2 C 22.810 . 1 104 24 25 LEU N N 115.582 . 1 105 25 26 TYR H H 7.826 . 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 119.996 . 1 114 26 27 ASP H H 8.121 . 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 129.292 . 1 119 28 29 GLU H H 8.262 . 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 122.115 . 1 124 29 30 THR H H 7.496 . 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 114.171 . 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 8.112 . 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 116.960 . 1 151 35 36 LEU H H 8.324 . 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 125.335 . 1 158 36 37 GLU H H 8.239 . 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 7.898 . 1 165 37 38 ALA HA H 4.047 . 1 166 37 38 ALA HB H 1.606 . 1 167 37 38 ALA N N 120.683 . 1 168 38 39 LYS H H 8.217 . 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 119.470 . 1 173 39 40 LEU H H 8.658 . 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 0.446 . 1 179 39 40 LEU HD2 H 0.616 . 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 122.664 . 1 183 40 41 LYS H H 8.221 . 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 118.301 . 1 188 41 42 GLU H H 7.736 . 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 121.462 . 1 195 42 43 MET H H 7.672 . 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 123.761 . 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 5.825 . 1 206 43 44 GLN HE22 H 6.531 . 1 207 43 44 GLN N N 120.035 . 1 208 43 44 GLN NE2 N 110.125 . 1 209 44 45 LYS H H 8.511 . 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 119.131 . 1 220 45 46 PHE H H 8.438 . 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 123.544 . 1 227 46 47 PHE H H 8.273 . 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 112.789 . 1 232 47 48 GLY H H 7.922 . 1 233 47 48 GLY HA2 H 3.991 . 1 234 47 48 GLY HA3 H 3.991 . 1 235 47 48 GLY N N 110.408 . 1 236 48 49 LEU H H 8.747 . 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 0.931 . 1 241 48 49 LEU HD2 H 0.867 . 1 242 48 49 LEU CD2 C 22.025 . 1 243 48 49 LEU N N 121.853 . 1 244 49 50 PRO HA H 4.201 . 1 245 50 51 ILE H H 8.529 . 1 246 50 51 ILE HB H 1.912 . 1 247 50 51 ILE HG12 H 1.887 . 2 248 50 51 ILE HG13 H 0.939 . 2 249 50 51 ILE HG2 H 0.975 . 1 250 50 51 ILE HD1 H 0.951 . 1 251 50 51 ILE CD1 C 13.804 . 1 252 50 51 ILE N N 127.000 . 1 253 51 52 THR H H 7.980 . 1 254 51 52 THR HG2 H 1.042 . 1 255 51 52 THR N N 116.519 . 1 256 52 53 GLY H H 9.483 . 1 257 52 53 GLY HA2 H 4.039 . 1 258 52 53 GLY N N 112.725 . 1 259 53 54 MET H H 7.969 . 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 116.735 . 1 266 54 55 LEU H H 7.926 . 1 267 54 55 LEU HA H 3.706 . 1 268 54 55 LEU HG H 1.127 . 1 269 54 55 LEU HD2 H 0.050 . 1 270 54 55 LEU CD2 C 23.947 . 1 271 54 55 LEU N N 122.602 . 1 272 55 56 ASN H H 6.555 . 1 273 55 56 ASN HA H 4.740 . 1 274 55 56 ASN HD22 H 7.340 . 1 275 55 56 ASN N N 115.755 . 1 276 56 57 SER H H 8.205 . 1 277 56 57 SER HA H 4.662 . 1 278 56 57 SER HB2 H 3.911 . 1 279 56 57 SER HB3 H 3.911 . 1 280 56 57 SER N N 121.450 . 1 281 57 58 ARG H H 7.883 . 1 282 57 58 ARG HA H 4.206 . 1 283 57 58 ARG HB2 H 1.975 . 1 284 57 58 ARG HB3 H 1.975 . 1 285 57 58 ARG HG2 H 1.727 . 1 286 57 58 ARG HG3 H 1.727 . 1 287 57 58 ARG HD2 H 3.281 . 1 288 57 58 ARG HD3 H 3.281 . 1 289 57 58 ARG N N 123.219 . 1 290 58 59 VAL H H 7.594 . 1 291 58 59 VAL HA H 3.300 . 1 292 58 59 VAL HB H 2.048 . 1 293 58 59 VAL HG1 H 0.832 . 1 294 58 59 VAL HG2 H 1.078 . 1 295 58 59 VAL CG1 C 22.025 . 1 296 58 59 VAL CG2 C 22.985 . 1 297 58 59 VAL N N 118.843 . 1 298 59 60 ILE H H 7.326 . 1 299 59 60 ILE HA H 3.469 . 1 300 59 60 ILE HB H 1.833 . 1 301 59 60 ILE HG12 H 1.163 . 2 302 59 60 ILE HG13 H 1.218 . 2 303 59 60 ILE HG2 H 0.742 . 1 304 59 60 ILE HD1 H 0.631 . 1 305 59 60 ILE CD1 C 10.875 . 1 306 59 60 ILE N N 119.212 . 1 307 60 61 GLU H H 7.880 . 1 308 60 61 GLU N N 119.544 . 1 309 61 62 ILE H H 7.217 . 1 310 61 62 ILE HA H 3.442 . 1 311 61 62 ILE HB H 1.501 . 1 312 61 62 ILE HG13 H 1.155 . 1 313 61 62 ILE HG2 H -0.189 . 1 314 61 62 ILE HD1 H 0.701 . 1 315 61 62 ILE CD1 C 12.685 . 1 316 61 62 ILE N N 118.812 . 1 317 62 63 MET H H 7.820 . 1 318 62 63 MET HA H 3.419 . 1 319 62 63 MET HB2 H 1.712 . 2 320 62 63 MET HB3 H 1.515 . 2 321 62 63 MET HG3 H 0.340 . 1 322 62 63 MET N N 120.202 . 1 323 63 64 GLN H H 7.442 . 1 324 63 64 GLN HA H 4.241 . 1 325 63 64 GLN HB2 H 2.054 . 2 326 63 64 GLN HB3 H 2.138 . 2 327 63 64 GLN HG2 H 2.541 . 2 328 63 64 GLN HG3 H 2.376 . 2 329 63 64 GLN N N 116.274 . 1 330 64 65 LYS H H 7.474 . 1 331 64 65 LYS HA H 4.499 . 1 332 64 65 LYS HG2 H 1.898 . 1 333 64 65 LYS HG3 H 1.898 . 1 334 64 65 LYS HE2 H 2.951 . 1 335 64 65 LYS HE3 H 2.951 . 1 336 64 65 LYS N N 121.450 . 1 337 66 67 ARG H H 8.151 . 1 338 66 67 ARG HA H 4.439 . 1 339 66 67 ARG HB2 H 1.689 . 1 340 66 67 ARG HB3 H 1.689 . 1 341 66 67 ARG N N 113.173 . 1 342 67 68 CYS H H 7.709 . 1 343 67 68 CYS HA H 4.420 . 1 344 67 68 CYS HB3 H 2.755 . 1 345 67 68 CYS N N 121.794 . 1 346 68 69 GLY H H 9.707 . 1 347 68 69 GLY HA2 H 4.395 . 1 348 68 69 GLY HA3 H 4.395 . 1 349 68 69 GLY N N 116.255 . 1 350 69 70 VAL H H 9.118 . 1 351 69 70 VAL HA H 3.807 . 1 352 69 70 VAL HB H 1.744 . 1 353 69 70 VAL HG1 H 0.652 . 1 354 69 70 VAL HG2 H 0.312 . 1 355 69 70 VAL CG1 C 19.846 . 1 356 69 70 VAL CG2 C 22.642 . 1 357 69 70 VAL N N 126.541 . 1 358 70 71 PRO HB2 H 2.212 . 2 359 70 71 PRO HB3 H 1.706 . 2 360 71 72 ASP H H 8.067 . 1 361 71 72 ASP HA H 4.483 . 1 362 71 72 ASP N N 119.114 . 1 363 72 73 VAL H H 6.438 . 1 364 72 73 VAL HA H 4.281 . 1 365 72 73 VAL HB H 2.039 . 1 366 72 73 VAL HG1 H 0.905 . 1 367 72 73 VAL HG2 H 0.730 . 1 368 72 73 VAL CG1 C 21.708 . 1 369 72 73 VAL CG2 C 19.400 . 1 370 72 73 VAL N N 112.988 . 1 371 73 74 ALA H H 8.171 . 1 372 73 74 ALA HA H 4.267 . 1 373 73 74 ALA HB H 1.293 . 1 374 73 74 ALA N N 125.902 . 1 375 74 75 GLU H H 8.385 . 1 376 74 75 GLU HA H 4.083 . 1 377 74 75 GLU HB2 H 1.894 . 1 378 74 75 GLU HB3 H 1.894 . 1 379 74 75 GLU HG2 H 2.149 . 1 380 74 75 GLU HG3 H 2.149 . 1 381 74 75 GLU N N 120.835 . 1 382 75 76 TYR H H 8.102 . 1 383 75 76 TYR HA H 4.394 . 1 384 75 76 TYR HB2 H 2.941 . 1 385 75 76 TYR HB3 H 2.941 . 1 386 75 76 TYR HD1 H 6.999 . 1 387 75 76 TYR HD2 H 6.999 . 1 388 75 76 TYR N N 121.820 . 1 389 76 77 SER H H 7.718 . 1 390 76 77 SER HB2 H 3.730 . 1 391 76 77 SER HB3 H 3.730 . 1 392 76 77 SER N N 117.881 . 1 393 77 78 LEU H H 8.033 . 1 394 77 78 LEU HA H 4.092 . 1 395 77 78 LEU HB2 H 1.368 . 1 396 77 78 LEU HB3 H 1.368 . 1 397 77 78 LEU HD1 H 0.810 . 1 398 77 78 LEU HD2 H 0.751 . 1 399 77 78 LEU CD1 C 24.625 . 1 400 77 78 LEU CD2 C 23.530 . 1 401 77 78 LEU N N 123.835 . 1 402 78 79 PHE H H 7.822 . 1 403 78 79 PHE HA H 4.845 . 1 404 78 79 PHE HB2 H 3.138 . 2 405 78 79 PHE HB3 H 2.873 . 2 406 78 79 PHE HD1 H 7.247 . 1 407 78 79 PHE HD2 H 7.247 . 1 408 78 79 PHE N N 118.893 . 1 409 79 80 PRO HA H 4.331 . 1 410 79 80 PRO HB2 H 1.912 . 2 411 79 80 PRO HB3 H 2.182 . 2 412 79 80 PRO HD2 H 3.627 . 1 413 79 80 PRO HD3 H 3.627 . 1 414 80 81 ASN H H 8.106 . 1 415 80 81 ASN HA H 4.680 . 1 416 80 81 ASN HB2 H 2.706 . 1 417 80 81 ASN HB3 H 2.706 . 1 418 80 81 ASN HD21 H 6.773 . 1 419 80 81 ASN HD22 H 7.463 . 1 420 80 81 ASN N N 118.184 . 1 421 81 82 SER HA H 4.636 . 1 422 82 83 PRO HB3 H 2.078 . 1 423 82 83 PRO HG2 H 1.921 . 1 424 82 83 PRO HG3 H 1.921 . 1 425 82 83 PRO HD3 H 3.566 . 1 426 83 84 LYS H H 7.361 . 1 427 83 84 LYS HA H 4.223 . 1 428 83 84 LYS HB3 H 1.677 . 1 429 83 84 LYS HG2 H 1.225 . 2 430 83 84 LYS HG3 H 0.938 . 2 431 83 84 LYS HE2 H 2.818 . 1 432 83 84 LYS HE3 H 2.818 . 1 433 83 84 LYS N N 114.696 . 1 434 84 85 TRP H H 8.020 . 1 435 84 85 TRP HA H 4.003 . 1 436 84 85 TRP HB2 H 3.530 . 2 437 84 85 TRP HB3 H 3.088 . 2 438 84 85 TRP HD1 H 7.330 . 1 439 84 85 TRP HE1 H 10.173 . 1 440 84 85 TRP N N 122.459 . 1 441 84 85 TRP NE1 N 128.204 . 1 442 85 86 THR H H 8.833 . 1 443 85 86 THR HA H 4.586 . 1 444 85 86 THR HB H 4.555 . 1 445 85 86 THR HG2 H 1.232 . 1 446 85 86 THR N N 113.482 . 1 447 86 87 SER H H 7.724 . 1 448 86 87 SER HA H 4.665 . 1 449 86 87 SER HB2 H 4.128 . 2 450 86 87 SER HB3 H 3.963 . 2 451 86 87 SER N N 117.316 . 1 452 87 88 LYS H H 8.312 . 1 453 87 88 LYS HA H 4.139 . 1 454 87 88 LYS HB2 H 1.963 . 1 455 87 88 LYS HB3 H 1.963 . 1 456 87 88 LYS HG2 H 1.561 . 1 457 87 88 LYS HG3 H 1.561 . 1 458 87 88 LYS N N 120.411 . 1 459 88 89 VAL H H 7.425 . 1 460 88 89 VAL HA H 4.651 . 1 461 88 89 VAL HB H 1.792 . 1 462 88 89 VAL HG1 H 0.706 . 1 463 88 89 VAL HG2 H 0.712 . 1 464 88 89 VAL CG1 C 20.831 . 1 465 88 89 VAL CG2 C 20.831 . 1 466 88 89 VAL N N 117.674 . 1 467 89 90 VAL H H 8.574 . 1 468 89 90 VAL HA H 4.141 . 1 469 89 90 VAL HB H 1.575 . 1 470 89 90 VAL HG1 H 0.188 . 1 471 89 90 VAL HG2 H 0.367 . 1 472 89 90 VAL CG1 C 20.055 . 1 473 89 90 VAL CG2 C 21.508 . 1 474 89 90 VAL N N 131.493 . 1 475 90 91 THR H H 9.021 . 1 476 90 91 THR HA H 5.627 . 1 477 90 91 THR HB H 4.180 . 1 478 90 91 THR HG2 H 1.140 . 1 479 90 91 THR N N 118.245 . 1 480 91 92 TYR H H 8.555 . 1 481 91 92 TYR HA H 5.674 . 1 482 91 92 TYR HB2 H 2.589 . 2 483 91 92 TYR HB3 H 2.849 . 2 484 91 92 TYR HD1 H 6.633 . 1 485 91 92 TYR HD2 H 6.633 . 1 486 91 92 TYR HE1 H 6.539 . 1 487 91 92 TYR HE2 H 6.539 . 1 488 91 92 TYR N N 118.267 . 1 489 92 93 ARG H H 8.513 . 1 490 92 93 ARG HA H 4.646 . 1 491 92 93 ARG HB2 H 1.745 . 1 492 92 93 ARG HB3 H 1.745 . 1 493 92 93 ARG HG2 H 0.968 . 1 494 92 93 ARG HG3 H 0.968 . 1 495 92 93 ARG HD2 H 2.829 . 2 496 92 93 ARG HD3 H 2.658 . 2 497 92 93 ARG N N 120.260 . 1 498 93 94 ILE H H 8.878 . 1 499 93 94 ILE HA H 4.619 . 1 500 93 94 ILE HB H 1.723 . 1 501 93 94 ILE HG12 H 0.906 . 1 502 93 94 ILE HG13 H 0.906 . 1 503 93 94 ILE HG2 H 0.099 . 1 504 93 94 ILE HD1 H 1.126 . 1 505 93 94 ILE CD1 C 15.150 . 1 506 93 94 ILE N N 128.361 . 1 507 94 95 VAL H H 9.492 . 1 508 94 95 VAL HA H 4.000 . 1 509 94 95 VAL HB H 2.184 . 1 510 94 95 VAL HG1 H 0.995 . 1 511 94 95 VAL HG2 H 0.984 . 1 512 94 95 VAL CG1 C 21.370 . 1 513 94 95 VAL N N 126.374 . 1 514 95 96 SER H H 7.431 . 1 515 95 96 SER HA H 4.705 . 1 516 95 96 SER N N 113.303 . 1 517 96 97 TYR H H 8.255 . 1 518 96 97 TYR N N 117.054 . 1 519 97 98 THR HB H 2.518 . 1 520 97 98 THR HG2 H 0.311 . 1 521 98 99 ARG H H 8.964 . 1 522 98 99 ARG HA H 4.338 . 1 523 98 99 ARG HB2 H 1.826 . 1 524 98 99 ARG HB3 H 1.826 . 1 525 98 99 ARG HG2 H 1.771 . 1 526 98 99 ARG HG3 H 1.771 . 1 527 98 99 ARG N N 128.445 . 1 528 99 100 ASP H H 8.695 . 1 529 99 100 ASP HA H 4.335 . 1 530 99 100 ASP HB2 H 2.606 . 2 531 99 100 ASP HB3 H 3.183 . 2 532 99 100 ASP N N 120.412 . 1 533 100 101 LEU H H 6.902 . 1 534 100 101 LEU HA H 4.933 . 1 535 100 101 LEU HB3 H 1.011 . 1 536 100 101 LEU HG H 1.338 . 1 537 100 101 LEU HD1 H 0.407 . 1 538 100 101 LEU HD2 H 0.939 . 1 539 100 101 LEU CD1 C 25.074 . 1 540 100 101 LEU CD2 C 24.291 . 1 541 100 101 LEU N N 116.851 . 1 542 102 103 HIS HA H 4.167 . 1 543 102 103 HIS HB2 H 2.487 . 1 544 103 104 ILE H H 8.296 . 1 545 103 104 ILE HA H 4.173 . 1 546 103 104 ILE HB H 1.878 . 1 547 103 104 ILE HG12 H 1.231 . 1 548 103 104 ILE HG13 H 1.231 . 1 549 103 104 ILE HG2 H 0.964 . 1 550 103 104 ILE HD1 H 0.943 . 1 551 103 104 ILE CD1 C 13.805 . 1 552 103 104 ILE N N 115.469 . 1 553 104 105 THR H H 6.915 . 1 554 104 105 THR HA H 4.019 . 1 555 104 105 THR HB H 4.240 . 1 556 104 105 THR HG2 H 1.353 . 1 557 104 105 THR N N 119.413 . 1 558 105 106 VAL H H 7.379 . 1 559 105 106 VAL HA H 3.414 . 1 560 105 106 VAL HB H 2.432 . 1 561 105 106 VAL HG1 H 0.849 . 1 562 105 106 VAL HG2 H 0.570 . 1 563 105 106 VAL CG1 C 20.965 . 1 564 105 106 VAL CG2 C 24.290 . 1 565 105 106 VAL N N 123.232 . 1 566 106 107 ASP H H 8.615 . 1 567 106 107 ASP HB2 H 2.971 . 2 568 106 107 ASP HB3 H 2.656 . 2 569 106 107 ASP N N 120.160 . 1 570 107 108 ARG H H 8.372 . 1 571 107 108 ARG HA H 4.090 . 1 572 107 108 ARG HB3 H 1.974 . 1 573 107 108 ARG HG2 H 2.103 . 1 574 107 108 ARG HE H 7.795 . 1 575 107 108 ARG N N 121.041 . 1 576 107 108 ARG NE N 119.470 . 1 577 108 109 LEU H H 8.768 . 1 578 108 109 LEU HA H 4.253 . 1 579 108 109 LEU HB3 H 1.366 . 1 580 108 109 LEU HG H 2.348 . 1 581 108 109 LEU HD1 H 1.085 . 1 582 108 109 LEU HD2 H 1.067 . 1 583 108 109 LEU CD1 C 26.373 . 1 584 108 109 LEU CD2 C 22.341 . 1 585 108 109 LEU N N 121.644 . 1 586 109 110 VAL H H 8.762 . 1 587 109 110 VAL HA H 3.371 . 1 588 109 110 VAL HB H 2.251 . 1 589 109 110 VAL HG1 H 0.598 . 1 590 109 110 VAL HG2 H 1.107 . 1 591 109 110 VAL CG1 C 22.338 . 1 592 109 110 VAL CG2 C 24.129 . 1 593 109 110 VAL N N 120.347 . 1 594 110 111 SER H H 7.605 . 1 595 110 111 SER HA H 4.270 . 1 596 110 111 SER HB2 H 4.040 . 1 597 110 111 SER HB3 H 4.040 . 1 598 110 111 SER N N 112.949 . 1 599 111 112 LYS H H 8.146 . 1 600 111 112 LYS HA H 4.042 . 1 601 111 112 LYS HB2 H 1.962 . 1 602 111 112 LYS HB3 H 1.962 . 1 603 111 112 LYS HG2 H 1.673 . 1 604 111 112 LYS HG3 H 1.673 . 1 605 111 112 LYS N N 122.434 . 1 606 112 113 ALA H H 8.270 . 1 607 112 113 ALA HA H 4.077 . 1 608 112 113 ALA HB H 1.330 . 1 609 112 113 ALA N N 124.099 . 1 610 113 114 LEU H H 8.019 . 1 611 113 114 LEU HA H 3.722 . 1 612 113 114 LEU HB2 H 0.596 . 2 613 113 114 LEU HB3 H 1.334 . 2 614 113 114 LEU HG H 0.644 . 1 615 113 114 LEU HD1 H -0.417 . 1 616 113 114 LEU HD2 H -0.207 . 1 617 113 114 LEU CD1 C 24.483 . 1 618 113 114 LEU CD2 C 22.018 . 1 619 113 114 LEU N N 116.251 . 1 620 114 115 ASN H H 8.197 . 1 621 114 115 ASN HA H 4.529 . 1 622 114 115 ASN HB2 H 2.993 . 2 623 114 115 ASN HB3 H 2.795 . 2 624 114 115 ASN HD21 H 7.508 . 1 625 114 115 ASN HD22 H 6.838 . 1 626 114 115 ASN N N 116.659 . 1 627 114 115 ASN ND2 N 113.960 . 1 628 115 116 MET H H 7.918 . 1 629 115 116 MET HA H 4.013 . 1 630 115 116 MET HB2 H 1.605 . 2 631 115 116 MET HB3 H 2.194 . 2 632 115 116 MET HE H 1.745 . 1 633 115 116 MET N N 122.118 . 1 634 116 117 TRP H H 6.773 . 1 635 116 117 TRP HA H 4.510 . 1 636 116 117 TRP HB2 H 3.040 . 1 637 116 117 TRP HB3 H 3.040 . 1 638 116 117 TRP HD1 H 7.049 . 1 639 116 117 TRP HE1 H 10.279 . 1 640 116 117 TRP HE3 H 7.435 . 1 641 116 117 TRP HZ2 H 7.162 . 1 642 116 117 TRP N N 117.117 . 1 643 116 117 TRP NE1 N 129.360 . 1 644 117 118 GLY H H 9.305 . 1 645 117 118 GLY HA2 H 3.902 . 2 646 117 118 GLY HA3 H 4.233 . 2 647 117 118 GLY N N 104.656 . 1 648 118 119 LYS H H 7.947 . 1 649 118 119 LYS HA H 4.177 . 1 650 118 119 LYS HB2 H 2.022 . 2 651 118 119 LYS HB3 H 1.803 . 2 652 118 119 LYS HG2 H 1.360 . 1 653 118 119 LYS HG3 H 1.360 . 1 654 118 119 LYS HE2 H 3.007 . 1 655 118 119 LYS HE3 H 3.007 . 1 656 118 119 LYS N N 118.567 . 1 657 119 120 GLU H H 7.773 . 1 658 119 120 GLU HA H 4.808 . 1 659 119 120 GLU HB2 H 2.038 . 1 660 119 120 GLU HB3 H 2.038 . 1 661 119 120 GLU N N 113.899 . 1 662 120 121 ILE H H 7.528 . 1 663 120 121 ILE HA H 5.321 . 1 664 120 121 ILE HB H 1.734 . 1 665 120 121 ILE HG12 H 1.724 . 1 666 120 121 ILE HG13 H 1.724 . 1 667 120 121 ILE HG2 H 1.292 . 1 668 120 121 ILE HD1 H 0.550 . 1 669 120 121 ILE CD1 C 14.321 . 1 670 120 121 ILE N N 111.215 . 1 671 121 122 PRO HA H 4.621 . 1 672 121 122 PRO HB2 H 2.252 . 2 673 121 122 PRO HB3 H 1.986 . 2 674 121 122 PRO HG2 H 1.999 . 1 675 121 122 PRO HG3 H 1.999 . 1 676 121 122 PRO HD2 H 3.271 . 1 677 121 122 PRO HD3 H 3.271 . 1 678 122 123 LEU H H 6.815 . 1 679 122 123 LEU HA H 4.292 . 1 680 122 123 LEU HB2 H 0.836 . 1 681 122 123 LEU HB3 H 0.836 . 1 682 122 123 LEU HD1 H 0.468 . 1 683 122 123 LEU HD2 H 0.453 . 1 684 122 123 LEU CD1 C 23.719 . 1 685 122 123 LEU CD2 C 23.629 . 1 686 122 123 LEU N N 121.481 . 1 687 123 124 HIS H H 7.709 . 1 688 123 124 HIS HA H 4.592 . 1 689 123 124 HIS HB2 H 3.060 . 2 690 123 124 HIS HB3 H 2.874 . 2 691 123 124 HIS HD1 H 10.039 . 1 692 123 124 HIS N N 120.769 . 1 693 124 125 PHE H H 8.306 . 1 694 124 125 PHE HA H 5.812 . 1 695 124 125 PHE HB2 H 2.828 . 2 696 124 125 PHE HB3 H 2.987 . 2 697 124 125 PHE HD1 H 7.089 . 1 698 124 125 PHE HD2 H 7.089 . 1 699 124 125 PHE N N 120.530 . 1 700 125 126 ARG H H 8.408 . 1 701 125 126 ARG HA H 4.653 . 1 702 125 126 ARG HB2 H 1.480 . 1 703 125 126 ARG HB3 H 1.480 . 1 704 125 126 ARG HG2 H 1.481 . 2 705 125 126 ARG HG3 H 1.307 . 2 706 125 126 ARG HE H 6.495 . 1 707 125 126 ARG N N 123.891 . 1 708 126 127 LYS H H 8.468 . 1 709 126 127 LYS HA H 3.361 . 1 710 126 127 LYS HB2 H 1.534 . 2 711 126 127 LYS HB3 H 1.340 . 2 712 126 127 LYS HG2 H 1.521 . 2 713 126 127 LYS HG3 H 1.359 . 2 714 126 127 LYS N N 130.178 . 1 715 127 128 VAL H H 8.679 . 1 716 127 128 VAL HA H 4.508 . 1 717 127 128 VAL HB H 1.901 . 1 718 127 128 VAL HG1 H 0.726 . 1 719 127 128 VAL HG2 H 0.748 . 1 720 127 128 VAL CG1 C 20.470 . 1 721 127 128 VAL CG2 C 21.049 . 1 722 127 128 VAL N N 125.180 . 1 723 128 129 VAL H H 8.469 . 1 724 128 129 VAL HA H 4.286 . 1 725 128 129 VAL HB H 2.238 . 1 726 128 129 VAL HG1 H 0.791 . 1 727 128 129 VAL HG2 H 0.751 . 1 728 128 129 VAL CG1 C 19.481 . 1 729 128 129 VAL CG2 C 21.141 . 1 730 128 129 VAL N N 117.584 . 1 731 129 130 TRP H H 7.447 . 1 732 129 130 TRP HA H 4.686 . 1 733 129 130 TRP HB2 H 3.213 . 1 734 129 130 TRP HB3 H 3.213 . 1 735 129 130 TRP HD1 H 7.197 . 1 736 129 130 TRP HE1 H 10.142 . 1 737 129 130 TRP HE3 H 7.624 . 1 738 129 130 TRP HZ2 H 7.480 . 1 739 129 130 TRP HZ3 H 7.208 . 1 740 129 130 TRP N N 119.805 . 1 741 129 130 TRP NE1 N 130.215 . 1 742 130 131 GLY H H 8.072 . 1 743 130 131 GLY HA2 H 3.634 . 2 744 130 131 GLY HA3 H 3.957 . 2 745 130 131 GLY N N 109.844 . 1 746 131 132 THR H H 8.196 . 1 747 131 132 THR HA H 4.123 . 1 748 131 132 THR HB H 4.068 . 1 749 131 132 THR HG2 H 1.175 . 1 750 131 132 THR N N 116.125 . 1 751 132 133 ALA H H 7.919 . 1 752 132 133 ALA HA H 4.511 . 1 753 132 133 ALA HB H 0.921 . 1 754 132 133 ALA N N 129.613 . 1 755 133 134 ASP H H 8.248 . 1 756 133 134 ASP HA H 4.442 . 1 757 133 134 ASP HB3 H 2.020 . 1 758 133 134 ASP N N 123.004 . 1 759 134 135 ILE H H 8.804 . 1 760 134 135 ILE HA H 4.093 . 1 761 134 135 ILE HB H 1.941 . 1 762 134 135 ILE HG12 H 1.853 . 1 763 134 135 ILE HG13 H 1.853 . 1 764 134 135 ILE HG2 H 0.964 . 1 765 134 135 ILE HD1 H 0.684 . 1 766 134 135 ILE CD1 C 13.612 . 1 767 134 135 ILE N N 125.478 . 1 768 135 136 MET H H 7.437 . 1 769 135 136 MET HA H 5.194 . 1 770 135 136 MET HB2 H 2.665 . 2 771 135 136 MET HB3 H 2.204 . 2 772 135 136 MET HG2 H 1.882 . 2 773 135 136 MET HG3 H 1.196 . 2 774 135 136 MET HE H 2.219 . 1 775 135 136 MET N N 127.471 . 1 776 136 137 ILE H H 9.085 . 1 777 136 137 ILE HA H 5.577 . 1 778 136 137 ILE HB H 1.879 . 1 779 136 137 ILE HG13 H 0.958 . 1 780 136 137 ILE HG2 H 0.964 . 1 781 136 137 ILE HD1 H 0.910 . 1 782 136 137 ILE N N 125.040 . 1 783 137 138 GLY H H 8.568 . 1 784 137 138 GLY HA2 H 3.997 . 2 785 137 138 GLY HA3 H 4.701 . 2 786 137 138 GLY N N 112.059 . 1 787 138 139 PHE H H 7.861 . 1 788 138 139 PHE HA H 5.454 . 1 789 138 139 PHE HB2 H 2.659 . 1 790 138 139 PHE HB3 H 2.659 . 1 791 138 139 PHE HD1 H 6.967 . 1 792 138 139 PHE HD2 H 6.967 . 1 793 138 139 PHE N N 119.447 . 1 794 139 140 ALA H H 8.939 . 1 795 139 140 ALA HA H 4.735 . 1 796 139 140 ALA HB H 0.923 . 1 797 139 140 ALA N N 123.657 . 1 798 140 141 ARG H H 8.563 . 1 799 140 141 ARG HA H 5.074 . 1 800 140 141 ARG HB2 H 1.769 . 1 801 140 141 ARG HB3 H 1.769 . 1 802 140 141 ARG HG2 H 1.548 . 1 803 140 141 ARG N N 118.688 . 1 804 141 142 GLY H H 9.018 . 1 805 141 142 GLY HA2 H 3.946 . 1 806 141 142 GLY N N 108.964 . 1 807 142 143 ALA HB H 1.541 . 1 808 143 144 HIS H H 8.998 . 1 809 143 144 HIS N N 120.218 . 1 810 144 145 GLY HA2 H 3.601 . 2 811 144 145 GLY HA3 H 4.197 . 2 812 145 146 ASP H H 7.088 . 1 813 145 146 ASP HA H 4.700 . 1 814 145 146 ASP HB2 H 2.772 . 1 815 145 146 ASP HB3 H 2.772 . 1 816 145 146 ASP N N 117.684 . 1 817 146 147 SER H H 8.220 . 1 818 146 147 SER HA H 4.140 . 1 819 147 148 TYR H H 7.459 . 1 820 147 148 TYR HA H 4.788 . 1 821 147 148 TYR HB2 H 2.214 . 2 822 147 148 TYR HB3 H 1.388 . 2 823 147 148 TYR HD1 H 6.526 . 1 824 147 148 TYR HD2 H 6.526 . 1 825 147 148 TYR N N 120.867 . 1 826 148 149 PRO HB2 H 1.963 . 1 827 148 149 PRO HB3 H 1.963 . 1 828 148 149 PRO HG2 H 1.977 . 1 829 148 149 PRO HG3 H 1.977 . 1 830 148 149 PRO HD2 H 3.213 . 2 831 148 149 PRO HD3 H 3.563 . 2 832 149 150 PHE H H 8.018 . 1 833 149 150 PHE N N 120.630 . 1 834 150 151 ASP H H 7.543 . 1 835 150 151 ASP HA H 4.843 . 1 836 150 151 ASP HB2 H 2.725 . 2 837 150 151 ASP HB3 H 3.439 . 2 838 150 151 ASP N N 115.626 . 1 839 151 152 GLY H H 9.074 . 1 840 151 152 GLY HA2 H 4.389 . 1 841 151 152 GLY HA3 H 4.389 . 1 842 151 152 GLY N N 110.700 . 1 843 152 153 PRO HA H 4.026 . 1 844 152 153 PRO HB2 H 2.224 . 1 845 152 153 PRO HB3 H 2.224 . 1 846 152 153 PRO HG2 H 2.055 . 1 847 152 153 PRO HG3 H 2.055 . 1 848 153 154 GLY H H 11.385 . 1 849 153 154 GLY HA2 H 3.371 . 2 850 153 154 GLY HA3 H 4.116 . 2 851 153 154 GLY N N 118.786 . 1 852 154 155 ASN H H 9.225 . 1 853 154 155 ASN HA H 4.198 . 1 854 154 155 ASN HB2 H 3.176 . 2 855 154 155 ASN HB3 H 2.961 . 2 856 154 155 ASN HD21 H 6.956 . 1 857 154 155 ASN HD22 H 7.484 . 1 858 154 155 ASN N N 120.613 . 1 859 154 155 ASN ND2 N 115.123 . 1 860 155 156 THR H H 9.519 . 1 861 155 156 THR HA H 5.542 . 1 862 155 156 THR HB H 4.402 . 1 863 155 156 THR HG2 H 1.630 . 1 864 155 156 THR N N 118.700 . 1 865 156 157 LEU H H 8.500 . 1 866 156 157 LEU HA H 4.942 . 1 867 156 157 LEU HB2 H 1.671 . 1 868 156 157 LEU HB3 H 1.671 . 1 869 156 157 LEU HG H 0.710 . 1 870 156 157 LEU HD1 H 0.536 . 2 871 156 157 LEU HD2 H 0.573 . 2 872 156 157 LEU CD1 C 22.631 . 2 873 156 157 LEU CD2 C 25.832 . 2 874 156 157 LEU N N 122.765 . 1 875 157 158 ALA H H 7.545 . 1 876 157 158 ALA HA H 5.007 . 1 877 157 158 ALA HB H 1.484 . 1 878 157 158 ALA N N 115.545 . 1 879 158 159 HIS H H 8.774 . 1 880 158 159 HIS HA H 4.617 . 1 881 158 159 HIS HB2 H 3.103 . 2 882 158 159 HIS HB3 H 2.357 . 2 883 158 159 HIS HE1 H 6.486 . 1 884 158 159 HIS N N 111.868 . 1 885 159 160 ALA H H 6.114 . 1 886 159 160 ALA HA H 4.657 . 1 887 159 160 ALA HB H 1.339 . 1 888 159 160 ALA N N 118.565 . 1 889 160 161 PHE H H 7.897 . 1 890 160 161 PHE HA H 4.481 . 1 891 160 161 PHE HB2 H 3.061 . 1 892 160 161 PHE HB3 H 3.061 . 1 893 160 161 PHE HD1 H 7.106 . 1 894 160 161 PHE HD2 H 7.106 . 1 895 160 161 PHE HE1 H 6.730 . 1 896 160 161 PHE HE2 H 6.730 . 1 897 160 161 PHE N N 118.042 . 1 898 161 162 ALA H H 8.089 . 1 899 161 162 ALA HA H 4.483 . 1 900 161 162 ALA HB H 1.212 . 1 901 161 162 ALA N N 123.548 . 1 902 162 163 PRO HA H 2.871 . 1 903 162 163 PRO HB2 H 0.502 . 2 904 162 163 PRO HB3 H -0.305 . 2 905 162 163 PRO HD2 H 2.981 . 1 906 163 164 GLY H H 5.992 . 1 907 163 164 GLY HA2 H 4.134 . 2 908 163 164 GLY HA3 H 3.764 . 2 909 163 164 GLY N N 107.255 . 1 910 165 166 GLY H H 9.149 . 1 911 166 167 LEU HA H 4.153 . 1 912 166 167 LEU HB2 H 1.220 . 2 913 166 167 LEU HB3 H 0.718 . 2 914 166 167 LEU HD1 H 0.667 . 1 915 166 167 LEU HD2 H 0.630 . 1 916 166 167 LEU CD1 C 24.745 . 1 917 166 167 LEU CD2 C 23.815 . 1 918 167 168 GLY H H 7.774 . 1 919 167 168 GLY HA2 H 3.065 . 2 920 167 168 GLY HA3 H 3.778 . 2 921 167 168 GLY N N 103.338 . 1 922 168 169 GLY H H 7.685 . 1 923 168 169 GLY HA2 H 4.142 . 2 924 168 169 GLY HA3 H 4.747 . 2 925 168 169 GLY N N 121.031 . 1 926 169 170 ASP H H 8.578 . 1 927 169 170 ASP N N 123.703 . 1 928 170 171 ALA H H 8.371 . 1 929 170 171 ALA HA H 4.704 . 1 930 170 171 ALA HB H 1.121 . 1 931 170 171 ALA N N 119.569 . 1 932 171 172 HIS H H 8.513 . 1 933 171 172 HIS HA H 5.730 . 1 934 171 172 HIS HB2 H 2.891 . 2 935 171 172 HIS HB3 H 2.587 . 2 936 171 172 HIS HD2 H 7.109 . 1 937 171 172 HIS N N 120.286 . 1 938 172 173 PHE H H 8.457 . 1 939 172 173 PHE HB2 H 1.311 . 2 940 172 173 PHE HB3 H 2.373 . 2 941 172 173 PHE HD1 H 6.608 . 1 942 172 173 PHE HD2 H 6.608 . 1 943 172 173 PHE HE1 H 6.658 . 1 944 172 173 PHE HE2 H 6.658 . 1 945 172 173 PHE N N 120.919 . 1 946 173 174 ASP H H 7.915 . 1 947 173 174 ASP HA H 3.896 . 1 948 173 174 ASP HB2 H 2.734 . 1 949 173 174 ASP HB3 H 2.734 . 1 950 173 174 ASP N N 123.993 . 1 951 174 175 GLU H H 9.461 . 1 952 174 175 GLU HB2 H 2.062 . 2 953 174 175 GLU HB3 H 1.778 . 2 954 174 175 GLU HG2 H 2.570 . 1 955 174 175 GLU HG3 H 2.570 . 1 956 174 175 GLU N N 132.684 . 1 957 175 176 ASP H H 8.756 . 1 958 175 176 ASP HA H 4.797 . 1 959 175 176 ASP HB2 H 2.529 . 1 960 175 176 ASP HB3 H 2.529 . 1 961 175 176 ASP N N 117.313 . 1 962 176 177 GLU H H 7.154 . 1 963 176 177 GLU HB2 H 1.791 . 1 964 176 177 GLU HB3 H 1.791 . 1 965 176 177 GLU HG3 H 2.722 . 1 966 176 177 GLU N N 116.511 . 1 967 177 178 ARG H H 7.555 . 1 968 177 178 ARG HA H 4.625 . 1 969 177 178 ARG HB2 H 1.749 . 1 970 177 178 ARG HB3 H 1.749 . 1 971 177 178 ARG HG2 H 1.494 . 1 972 177 178 ARG HG3 H 1.494 . 1 973 177 178 ARG N N 121.920 . 1 974 178 179 TRP H H 8.788 . 1 975 178 179 TRP HA H 5.113 . 1 976 178 179 TRP HB2 H 3.084 . 1 977 178 179 TRP HB3 H 3.084 . 1 978 178 179 TRP HD1 H 7.529 . 1 979 178 179 TRP HE1 H 10.218 . 1 980 178 179 TRP HZ2 H 8.128 . 1 981 178 179 TRP N N 129.182 . 1 982 178 179 TRP NE1 N 129.162 . 1 983 179 180 THR H H 8.946 . 1 984 179 180 THR HA H 5.015 . 1 985 179 180 THR HB H 4.113 . 1 986 179 180 THR HG2 H 0.885 . 1 987 179 180 THR N N 112.874 . 1 988 180 181 ASP H H 8.478 . 1 989 180 181 ASP HA H 4.422 . 1 990 180 181 ASP HB2 H 2.410 . 2 991 180 181 ASP HB3 H 3.051 . 2 992 180 181 ASP N N 121.969 . 1 993 181 182 GLY H H 8.572 . 1 994 181 182 GLY HA2 H 3.814 . 1 995 181 182 GLY HA3 H 3.814 . 1 996 181 182 GLY N N 110.059 . 1 997 182 183 SER H H 8.173 . 1 998 182 183 SER HA H 4.599 . 1 999 182 183 SER HB2 H 3.959 . 1 1000 182 183 SER HB3 H 3.959 . 1 1001 182 183 SER N N 115.564 . 1 1002 183 184 SER H H 7.819 . 1 1003 183 184 SER HB2 H 3.879 . 1 1004 183 184 SER HB3 H 3.879 . 1 1005 183 184 SER N N 117.066 . 1 1006 184 185 LEU H H 8.104 . 1 1007 184 185 LEU HA H 4.362 . 1 1008 184 185 LEU HB2 H 1.599 . 1 1009 184 185 LEU HB3 H 1.599 . 1 1010 184 185 LEU HG H 1.603 . 1 1011 184 185 LEU HD1 H 0.879 . 1 1012 184 185 LEU HD2 H 0.869 . 1 1013 184 185 LEU CD2 C 23.289 . 1 1014 184 185 LEU N N 121.954 . 1 1015 185 186 GLY H H 7.954 . 1 1016 185 186 GLY N N 108.989 . 1 1017 186 187 ILE H H 8.878 . 1 1018 186 187 ILE HA H 3.779 . 1 1019 186 187 ILE HB H 1.125 . 1 1020 186 187 ILE HG12 H 1.079 . 1 1021 186 187 ILE HG13 H 1.079 . 1 1022 186 187 ILE HG2 H 0.194 . 1 1023 186 187 ILE HD1 H 0.151 . 1 1024 186 187 ILE CD1 C 9.250 . 1 1025 186 187 ILE N N 123.084 . 1 1026 187 188 ASN H H 8.575 . 1 1027 187 188 ASN HA H 4.396 . 1 1028 187 188 ASN HB2 H 2.974 . 1 1029 187 188 ASN N N 126.999 . 1 1030 188 189 PHE H H 9.365 . 1 1031 188 189 PHE HA H 4.591 . 1 1032 188 189 PHE HD1 H 6.584 . 1 1033 188 189 PHE HD2 H 6.584 . 1 1034 188 189 PHE HE1 H 5.806 . 1 1035 188 189 PHE HE2 H 5.806 . 1 1036 188 189 PHE N N 129.819 . 1 1037 189 190 LEU H H 8.551 . 1 1038 189 190 LEU HA H 3.833 . 1 1039 189 190 LEU HD1 H 0.932 . 2 1040 189 190 LEU HD2 H 1.083 . 2 1041 189 190 LEU CD1 C 23.278 . 1 1042 189 190 LEU N N 119.292 . 1 1043 191 192 ALA H H 7.973 . 1 1044 191 192 ALA HA H 4.297 . 1 1045 191 192 ALA HB H 1.799 . 1 1046 191 192 ALA N N 120.347 . 1 1047 192 193 ALA H H 9.258 . 1 1048 192 193 ALA HA H 4.017 . 1 1049 192 193 ALA HB H 0.540 . 1 1050 192 193 ALA N N 121.365 . 1 1051 193 194 THR H H 8.209 . 1 1052 193 194 THR HA H 3.825 . 1 1053 193 194 THR HG2 H 1.113 . 1 1054 193 194 THR N N 117.027 . 1 1055 194 195 HIS H H 7.805 . 1 1056 194 195 HIS HA H 4.233 . 1 1057 194 195 HIS HB2 H 3.426 . 2 1058 194 195 HIS HB3 H 3.057 . 2 1059 194 195 HIS N N 120.231 . 1 1060 195 196 ALA H H 8.693 . 1 1061 195 196 ALA HA H 4.180 . 1 1062 195 196 ALA HB H 1.314 . 1 1063 195 196 ALA N N 121.346 . 1 1064 196 197 LEU H H 8.714 . 1 1065 196 197 LEU HA H 4.158 . 1 1066 196 197 LEU HB2 H 1.814 . 2 1067 196 197 LEU HB3 H 1.118 . 2 1068 196 197 LEU HG H 1.779 . 1 1069 196 197 LEU HD1 H 0.692 . 1 1070 196 197 LEU HD2 H 0.767 . 1 1071 196 197 LEU CD1 C 25.818 . 1 1072 196 197 LEU CD2 C 22.386 . 1 1073 196 197 LEU N N 114.951 . 1 1074 197 198 GLY H H 7.540 . 1 1075 197 198 GLY HA2 H 3.609 . 2 1076 197 198 GLY HA3 H 2.274 . 2 1077 197 198 GLY N N 107.954 . 1 1078 198 199 HIS H H 7.205 . 1 1079 198 199 HIS HA H 4.809 . 1 1080 198 199 HIS HB2 H 2.514 . 2 1081 198 199 HIS HB3 H 3.797 . 2 1082 198 199 HIS HD2 H 6.983 . 1 1083 198 199 HIS HE1 H 6.939 . 1 1084 198 199 HIS N N 121.996 . 1 1085 199 200 SER H H 7.886 . 1 1086 199 200 SER HA H 4.448 . 1 1087 199 200 SER N N 118.570 . 1 1088 200 201 LEU H H 7.106 . 1 1089 200 201 LEU HB2 H 1.619 . 2 1090 200 201 LEU HB3 H 1.595 . 2 1091 200 201 LEU HG H 0.532 . 1 1092 200 201 LEU HD1 H 0.507 . 1 1093 200 201 LEU HD2 H 0.870 . 1 1094 200 201 LEU CD1 C 25.024 . 1 1095 200 201 LEU CD2 C 22.506 . 1 1096 200 201 LEU N N 114.779 . 1 1097 201 202 GLY H H 8.213 . 1 1098 201 202 GLY N N 108.350 . 1 1099 202 203 MET H H 8.189 . 1 1100 202 203 MET HA H 4.484 . 1 1101 202 203 MET HB2 H 1.890 . 1 1102 202 203 MET HB3 H 1.890 . 1 1103 202 203 MET HE H 2.464 . 1 1104 202 203 MET N N 119.623 . 1 1105 203 204 GLY H H 8.413 . 1 1106 203 204 GLY HA2 H 3.701 . 2 1107 203 204 GLY HA3 H 4.491 . 2 1108 203 204 GLY N N 109.770 . 1 1109 204 205 HIS H H 8.383 . 1 1110 204 205 HIS HA H 5.374 . 1 1111 204 205 HIS HB2 H 3.250 . 2 1112 204 205 HIS HB3 H 3.096 . 2 1113 204 205 HIS HD2 H 6.988 . 1 1114 204 205 HIS N N 115.793 . 1 1115 205 206 SER H H 7.223 . 1 1116 205 206 SER HA H 4.721 . 1 1117 205 206 SER HB2 H 3.236 . 1 1118 205 206 SER N N 115.497 . 1 1119 206 207 SER H H 8.290 . 1 1120 206 207 SER HA H 3.721 . 1 1121 206 207 SER HB2 H 3.191 . 1 1122 206 207 SER HB3 H 3.191 . 1 1123 206 207 SER N N 119.268 . 1 1124 207 208 ASP H H 8.541 . 1 1125 207 208 ASP HB2 H 2.401 . 1 1126 207 208 ASP HB3 H 2.401 . 1 1127 207 208 ASP N N 126.656 . 1 1128 209 210 ASN H H 8.374 . 1 1129 209 210 ASN HA H 4.616 . 1 1130 209 210 ASN HB2 H 2.741 . 1 1131 209 210 ASN HB3 H 2.741 . 1 1132 209 210 ASN HD21 H 6.907 . 1 1133 209 210 ASN HD22 H 7.907 . 1 1134 209 210 ASN N N 115.911 . 1 1135 209 210 ASN ND2 N 115.706 . 1 1136 210 211 ALA H H 8.182 . 1 1137 210 211 ALA HA H 4.154 . 1 1138 210 211 ALA HB H 1.748 . 1 1139 210 211 ALA N N 124.929 . 1 1140 211 212 VAL H H 11.554 . 1 1141 211 212 VAL HA H 4.250 . 1 1142 211 212 VAL HG1 H 0.803 . 1 1143 211 212 VAL HG2 H 0.868 . 1 1144 211 212 VAL N N 130.383 . 1 1145 212 213 MET H H 7.741 . 1 1146 212 213 MET N N 113.319 . 1 1147 213 214 TYR H H 7.899 . 1 1148 213 214 TYR HB2 H 3.816 . 2 1149 213 214 TYR HB3 H 2.956 . 2 1150 213 214 TYR HD1 H 7.361 . 1 1151 213 214 TYR HD2 H 7.361 . 1 1152 213 214 TYR HE1 H 6.851 . 1 1153 213 214 TYR HE2 H 6.851 . 1 1154 213 214 TYR N N 130.006 . 1 1155 214 215 PRO HG2 H 1.617 . 1 1156 214 215 PRO HG3 H 1.617 . 1 1157 214 215 PRO HD2 H 2.860 . 1 1158 214 215 PRO HD3 H 2.860 . 1 1159 215 216 THR H H 6.402 . 1 1160 215 216 THR HA H 4.404 . 1 1161 215 216 THR HB H 4.404 . 1 1162 215 216 THR HG2 H 1.194 . 1 1163 215 216 THR N N 104.747 . 1 1164 216 217 TYR H H 8.341 . 1 1165 216 217 TYR N N 124.699 . 1 1166 217 218 GLY H H 7.685 . 1 1167 217 218 GLY HA3 H 3.980 . 1 1168 217 218 GLY N N 116.288 . 1 1169 218 219 ASN H H 8.221 . 1 1170 218 219 ASN HA H 4.620 . 1 1171 218 219 ASN N N 119.920 . 1 1172 219 220 GLY H H 8.072 . 1 1173 219 220 GLY HA2 H 3.743 . 1 1174 219 220 GLY N N 109.601 . 1 1175 220 221 ASP H H 8.280 . 1 1176 220 221 ASP N N 123.006 . 1 1177 222 223 GLN H H 8.215 . 1 1178 222 223 GLN N N 116.642 . 1 1179 223 224 ASN H H 7.970 . 1 1180 223 224 ASN N N 118.361 . 1 1181 224 225 PHE HB2 H 3.123 . 1 1182 224 225 PHE HE1 H 7.138 . 1 1183 224 225 PHE HE2 H 7.138 . 1 1184 225 226 LYS H H 7.656 . 1 1185 225 226 LYS HA H 4.416 . 1 1186 225 226 LYS HB2 H 1.830 . 1 1187 225 226 LYS HB3 H 1.830 . 1 1188 225 226 LYS HG2 H 1.208 . 1 1189 225 226 LYS HG3 H 1.208 . 1 1190 225 226 LYS N N 122.215 . 1 1191 226 227 LEU H H 7.984 . 1 1192 226 227 LEU HA H 4.088 . 1 1193 226 227 LEU HB2 H 1.531 . 2 1194 226 227 LEU HB3 H 1.286 . 2 1195 226 227 LEU HD1 H 0.241 . 1 1196 226 227 LEU HD2 H -0.372 . 1 1197 226 227 LEU CD1 C 25.677 . 1 1198 226 227 LEU CD2 C 20.343 . 1 1199 226 227 LEU N N 119.165 . 1 1200 227 228 SER H H 9.646 . 1 1201 227 228 SER HA H 4.676 . 1 1202 227 228 SER N N 120.520 . 1 1203 228 229 GLN HA H 4.674 . 1 1204 229 230 ASP H H 8.113 . 1 1205 229 230 ASP HA H 4.374 . 1 1206 230 231 ASP H H 7.397 . 1 1207 230 231 ASP HA H 4.338 . 1 1208 230 231 ASP HB2 H 2.806 . 2 1209 230 231 ASP HB3 H 2.448 . 2 1210 230 231 ASP N N 119.878 . 1 1211 231 232 ILE H H 8.100 . 1 1212 231 232 ILE HA H 3.655 . 1 1213 231 232 ILE HB H 1.660 . 1 1214 231 232 ILE HG12 H 0.685 . 1 1215 231 232 ILE HG13 H 0.685 . 1 1216 231 232 ILE HG2 H 0.830 . 1 1217 231 232 ILE HD1 H 0.698 . 1 1218 231 232 ILE CD1 C 13.639 . 1 1219 231 232 ILE N N 120.389 . 1 1220 232 233 LYS H H 8.581 . 1 1221 232 233 LYS HA H 4.095 . 1 1222 232 233 LYS HB2 H 1.910 . 1 1223 232 233 LYS HG2 H 1.666 . 2 1224 232 233 LYS HG3 H 1.504 . 2 1225 232 233 LYS N N 119.084 . 1 1226 233 234 GLY H H 8.061 . 1 1227 233 234 GLY HA2 H 3.904 . 1 1228 233 234 GLY HA3 H 3.904 . 1 1229 233 234 GLY N N 106.424 . 1 1230 234 235 ILE H H 8.517 . 1 1231 234 235 ILE HB H 2.520 . 1 1232 234 235 ILE HG12 H 1.643 . 2 1233 234 235 ILE HG13 H 2.046 . 2 1234 234 235 ILE HG2 H 1.626 . 1 1235 234 235 ILE HD1 H 0.886 . 1 1236 234 235 ILE CD1 C 15.292 . 1 1237 234 235 ILE N N 125.166 . 1 1238 235 236 GLN H H 8.291 . 1 1239 235 236 GLN HA H 4.381 . 1 1240 235 236 GLN HG2 H 2.859 . 2 1241 235 236 GLN HG3 H 2.574 . 2 1242 235 236 GLN N N 122.969 . 1 1243 236 237 LYS H H 8.035 . 1 1244 236 237 LYS HB2 H 2.017 . 1 1245 236 237 LYS HB3 H 2.017 . 1 1246 236 237 LYS HG2 H 1.595 . 1 1247 236 237 LYS HG3 H 1.595 . 1 1248 236 237 LYS N N 123.770 . 1 1249 237 238 LEU H H 6.886 . 1 1250 237 238 LEU HA H 3.959 . 1 1251 237 238 LEU HB3 H 0.643 . 1 1252 237 238 LEU HG H 1.592 . 1 1253 237 238 LEU HD1 H 0.829 . 1 1254 237 238 LEU HD2 H 0.673 . 1 1255 237 238 LEU CD1 C 25.017 . 1 1256 237 238 LEU CD2 C 22.824 . 1 1257 237 238 LEU N N 116.854 . 1 1258 238 239 TYR H H 7.459 . 1 1259 238 239 TYR HA H 4.626 . 1 1260 238 239 TYR HB2 H 3.328 . 2 1261 238 239 TYR HB3 H 2.683 . 2 1262 238 239 TYR HD1 H 7.367 . 1 1263 238 239 TYR HD2 H 7.367 . 1 1264 238 239 TYR N N 112.132 . 1 1265 239 240 GLY H H 8.442 . 1 1266 239 240 GLY HA2 H 4.358 . 2 1267 239 240 GLY HA3 H 3.813 . 2 1268 239 240 GLY N N 110.898 . 1 1269 240 241 LYS H H 7.865 . 1 1270 240 241 LYS HA H 4.804 . 1 1271 240 241 LYS HG2 H 1.309 . 1 1272 240 241 LYS HG3 H 1.309 . 1 1273 240 241 LYS N N 114.400 . 1 1274 241 242 ARG H H 7.760 . 1 1275 241 242 ARG HB2 H 1.415 . 2 1276 241 242 ARG HB3 H 1.653 . 2 1277 241 242 ARG N N 123.851 . 1 1278 242 243 SER H H 9.158 . 1 1279 242 243 SER N N 135.647 . 1 stop_ save_