data_11053 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shifts assignment for the West Nile virus NS2B(K96A)-NS3 protease ; _BMRB_accession_number 11053 _BMRB_flat_file_name bmr11053.str _Entry_type original _Submission_date 2008-07-24 _Accession_date 2008-07-24 _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 Yagi Hiromasa . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 999 "13C chemical shifts" 543 "15N chemical shifts" 197 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-07-20 update BMRB 'complete entry citation' 2009-07-14 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR study of complexes between low molecular mass inhibitors and the West Nile virus NS2B-NS3 protease' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19583774 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Su Xun-Cheng . . 2 Ozawa Kiyoshi . . 3 Yagi Hiromasa . . 4 Lim Siew P. . 5 Wen Daying . . 6 Ekonomiuk Dariusz . . 7 Huang Danzhi . . 8 Keller Thomas H. . 9 Sonntag Sebastian . . 10 Caflisch Amedeo . . 11 Vasudevan Subhash G. . 12 Otting Gottfried . . stop_ _Journal_abbreviation 'FEBS J.' _Journal_volume 276 _Journal_issue 15 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4244 _Page_last 4255 _Year 2009 _Details . loop_ _Keyword 'drug development' inhibitors NMR 'NS2B-NS3 protease' 'West Nile virus' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_reference_citation _Saveframe_category citation _Citation_full . _Citation_title ; Structural basis for the activation of flaviviral NS3 proteases from dengue and West Nile virus ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16532006 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Erbel Paul . . 2 Schiering Nikolaus . . 3 D'Arcy Allan . . 4 Renatus Martin . . 5 Kroemer Markus . . 6 Lim Siew P. . 7 Yin Zheng . . 8 Keller Thomas H. . 9 Vasudevan Subhash G. . 10 Hommel Ulrich . . stop_ _Journal_abbreviation 'Nat. Struct. Mol. Biol.' _Journal_name_full 'Nature Structural & Molecular Biology' _Journal_volume 13 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 372 _Page_last 373 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'the West Nile virus NS2B(K96A)-NS3 protease' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'the West Nile virus NS2B(K96A)-NS3 protease' $entity_1 2,5-methylenisothiourea-PXY $entity_MITU-PXY 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 'the West Nile virus NS2B(K96A)-NS3 protease' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 243 _Mol_residue_sequence ; TDMWIERTADITWESDAEIT GSSERVDVRLDDDGNFQLMN DPGAPWAGGGGSGGGGGGVL WDTPSPKEYKKGDTTTGVYR IMTRGLLGSYQAGAGVMVEG VFHTLWHTTKGAALMSGEGR LDPYWGSVKEDRLCYGGPWK LQHKWNGHDEVQMIVVEPGK NVKNVQTKPGVFKTPEGEIG AVTLDYPTGTSGSPIVDKNG DVIGLYGNGVIMPNGSYISA IVQGERMEEPAPAGFEPEML RKK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 550 THR 2 551 ASP 3 552 MET 4 553 TRP 5 554 ILE 6 555 GLU 7 556 ARG 8 557 THR 9 558 ALA 10 559 ASP 11 560 ILE 12 561 THR 13 562 TRP 14 563 GLU 15 564 SER 16 565 ASP 17 566 ALA 18 567 GLU 19 568 ILE 20 569 THR 21 570 GLY 22 571 SER 23 572 SER 24 573 GLU 25 574 ARG 26 575 VAL 27 576 ASP 28 577 VAL 29 578 ARG 30 579 LEU 31 580 ASP 32 581 ASP 33 582 ASP 34 583 GLY 35 584 ASN 36 585 PHE 37 586 GLN 38 587 LEU 39 588 MET 40 589 ASN 41 590 ASP 42 591 PRO 43 592 GLY 44 593 ALA 45 594 PRO 46 595 TRP 47 596 ALA 48 597 GLY 49 598 GLY 50 599 GLY 51 600 GLY 52 601 SER 53 602 GLY 54 603 GLY 55 604 GLY 56 605 GLY 57 1 GLY 58 2 GLY 59 3 VAL 60 4 LEU 61 5 TRP 62 6 ASP 63 7 THR 64 8 PRO 65 9 SER 66 10 PRO 67 11 LYS 68 12 GLU 69 13 TYR 70 14 LYS 71 15 LYS 72 16 GLY 73 17 ASP 74 18 THR 75 19 THR 76 20 THR 77 21 GLY 78 22 VAL 79 23 TYR 80 24 ARG 81 25 ILE 82 26 MET 83 27 THR 84 28 ARG 85 29 GLY 86 30 LEU 87 31 LEU 88 32 GLY 89 33 SER 90 34 TYR 91 35 GLN 92 36 ALA 93 37 GLY 94 38 ALA 95 39 GLY 96 40 VAL 97 41 MET 98 42 VAL 99 43 GLU 100 44 GLY 101 45 VAL 102 46 PHE 103 47 HIS 104 48 THR 105 49 LEU 106 50 TRP 107 51 HIS 108 52 THR 109 53 THR 110 54 LYS 111 55 GLY 112 56 ALA 113 57 ALA 114 58 LEU 115 59 MET 116 60 SER 117 61 GLY 118 62 GLU 119 63 GLY 120 64 ARG 121 65 LEU 122 66 ASP 123 67 PRO 124 68 TYR 125 69 TRP 126 70 GLY 127 71 SER 128 72 VAL 129 73 LYS 130 74 GLU 131 75 ASP 132 76 ARG 133 77 LEU 134 78 CYS 135 79 TYR 136 80 GLY 137 81 GLY 138 82 PRO 139 83 TRP 140 84 LYS 141 85 LEU 142 86 GLN 143 87 HIS 144 88 LYS 145 89 TRP 146 90 ASN 147 91 GLY 148 92 HIS 149 93 ASP 150 94 GLU 151 95 VAL 152 96 GLN 153 97 MET 154 98 ILE 155 99 VAL 156 100 VAL 157 101 GLU 158 102 PRO 159 103 GLY 160 104 LYS 161 105 ASN 162 106 VAL 163 107 LYS 164 108 ASN 165 109 VAL 166 110 GLN 167 111 THR 168 112 LYS 169 113 PRO 170 114 GLY 171 115 VAL 172 116 PHE 173 117 LYS 174 118 THR 175 119 PRO 176 120 GLU 177 121 GLY 178 122 GLU 179 123 ILE 180 124 GLY 181 125 ALA 182 126 VAL 183 127 THR 184 128 LEU 185 129 ASP 186 130 TYR 187 131 PRO 188 132 THR 189 133 GLY 190 134 THR 191 135 SER 192 136 GLY 193 137 SER 194 138 PRO 195 139 ILE 196 140 VAL 197 141 ASP 198 142 LYS 199 143 ASN 200 144 GLY 201 145 ASP 202 146 VAL 203 147 ILE 204 148 GLY 205 149 LEU 206 150 TYR 207 151 GLY 208 152 ASN 209 153 GLY 210 154 VAL 211 155 ILE 212 156 MET 213 157 PRO 214 158 ASN 215 159 GLY 216 160 SER 217 161 TYR 218 162 ILE 219 163 SER 220 164 ALA 221 165 ILE 222 166 VAL 223 167 GLN 224 168 GLY 225 169 GLU 226 170 ARG 227 171 MET 228 172 GLU 229 173 GLU 230 174 PRO 231 175 ALA 232 176 PRO 233 177 ALA 234 178 GLY 235 179 PHE 236 180 GLU 237 181 PRO 238 182 GLU 239 183 MET 240 184 LEU 241 185 ARG 242 186 LYS 243 187 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 PDB 2FP7 "West Nile Virus Ns2b/ns3protease In Complex With Bz-nle-lys-arg-arg-h" 70.78 172 100.00 100.00 1.70e-119 PDB 2YOL "West Nile Virus Ns2b-ns3 Protease In Complex With 3,4- Dichlorophenylacetyl-lys-lys-gcma" 93.00 230 100.00 100.00 4.02e-160 EMBL CAS03096 "CF40GlyNS3pro protein [synthetic construct]" 98.77 252 97.08 98.75 8.83e-167 GB ADX89821 "polyprotein, partial [West Nile virus]" 76.95 1920 97.86 98.93 8.96e-118 GB ADX89822 "polyprotein, partial [West Nile virus]" 76.95 1920 97.86 98.93 9.14e-118 GB ADX89823 "polyprotein, partial [West Nile virus]" 76.95 1920 97.86 98.93 8.96e-118 GB ADX89824 "polyprotein, partial [West Nile virus]" 76.95 1920 97.86 98.93 9.05e-118 GB ADX89825 "polyprotein, partial [West Nile virus]" 76.95 1920 97.86 98.93 9.05e-118 REF NP_776018 "unnamed protein product [West Nile virus]" 76.95 619 100.00 100.00 6.02e-128 REF YP_001527884 "unnamed protein product [West Nile virus]" 76.95 619 97.86 98.93 5.12e-125 stop_ save_ ############# # Ligands # ############# save_MITU-PXY _Saveframe_category ligand _Mol_type non-polymer _Name_common 2,5-methylenisothiourea-PXY _BMRB_code . _PDB_code . _Molecular_mass 284.444 _Mol_charge . _Mol_paramagnetic no _Mol_aromatic yes _Details ; IUPAC name for the component is (amino{[4-({[amino(ammonio)methyl]thio}methyl)-2,5-dimethylbenzyl]thio}methylidene)ammonium dichloride Empirical formula : [C12 H20 N4 S2 Cl2] Fomula weight : 355.3436 Both Cl ions are free from the moiety and/or bound to it with ionic bond. ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 . C . 0 . ? C2 . C . 0 . ? C3 . C . 0 . ? C4 . C . 0 . ? C5 . C . 0 . ? C6 . C . 0 . ? C7 . C . 0 . ? C8 . C . 0 . ? C9 . C . 0 . ? C10 . C . 0 . ? S1 . S . 0 . ? S2 . S . 0 . ? C11 . C . 0 . ? C12 . C . 0 . ? N1 . N . 0 . ? N2 . N . 1 . ? N3 . N . 1 . ? N4 . N . 0 . ? H1 . H . 0 . ? H2 . H . 0 . ? H3 . H . 0 . ? H4 . H . 0 . ? H5 . H . 0 . ? H6 . H . 0 . ? H7 . H . 0 . ? H8 . H . 0 . ? H9 . H . 0 . ? H10 . H . 0 . ? H11 . H . 0 . ? H12 . H . 0 . ? H13 . H . 0 . ? H14 . H . 0 . ? H15 . H . 0 . ? H16 . H . 0 . ? H17 . H . 0 . ? H18 . H . 0 . ? H19 . H . 0 . ? H20 . H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? DOUB C1 C6 ? ? DOUB C2 C3 ? ? SING C3 C4 ? ? DOUB C4 C5 ? ? SING C5 C6 ? ? SING C1 C7 ? ? SING C4 C8 ? ? SING C5 C9 ? ? SING C2 C10 ? ? SING C10 S1 ? ? SING C9 S2 ? ? SING S1 C11 ? ? SING S2 C12 ? ? SING C11 N1 ? ? DOUB C11 N2 ? ? DOUB C12 N3 ? ? SING C12 N4 ? ? SING C3 H1 ? ? SING C6 H2 ? ? SING C7 H3 ? ? SING C7 H4 ? ? SING C7 H5 ? ? SING C8 H6 ? ? SING C8 H7 ? ? SING C8 H8 ? ? SING C9 H9 ? ? SING C9 H10 ? ? SING C10 H11 ? ? SING C10 H12 ? ? SING N1 H13 ? ? SING N1 H14 ? ? SING N2 H15 ? ? SING N2 H16 ? ? SING N3 H17 ? ? SING N3 H18 ? ? SING N4 H19 ? ? SING N4 H20 ? ? 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 'West Nile virus' 11082 . . Flavivirus 'West Nile virus' 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 . pET15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.9 mM '[U-98% 13C; U-98% 15N]' $entity_MITU-PXY 3 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CC(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CC(CO)NH' _Sample_label $sample_1 save_ save_3D_(H)CCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_13C-HMQC-NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-HMQC-NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D CC(CO)NH' '3D (H)CCH-TOCSY' '3D 1H-15N NOESY' '3D 13C-HMQC-NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'the West Nile virus NS2B(K96A)-NS3 protease' _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 1 550 1 THR H H 7.826 0.02 1 2 550 1 THR HA H 4.336 0.02 1 3 550 1 THR HB H 3.846 0.02 1 4 550 1 THR HG2 H 1.016 0.02 1 5 550 1 THR CA C 60.897 0.2 1 6 550 1 THR CB C 70.227 0.2 1 7 550 1 THR CG2 C 21.687 0.2 1 8 550 1 THR N N 113.446 0.2 1 9 551 2 ASP H H 8.336 0.02 1 10 551 2 ASP HA H 4.216 0.02 1 11 551 2 ASP HB2 H 2.576 0.02 2 12 551 2 ASP HB3 H 2.766 0.02 2 13 551 2 ASP CA C 55.067 0.2 1 14 551 2 ASP CB C 41.967 0.2 1 15 551 2 ASP N N 122.116 0.2 1 16 552 3 MET H H 8.216 0.02 1 17 552 3 MET HA H 5.226 0.02 1 18 552 3 MET HB2 H 2.106 0.02 2 19 552 3 MET HB3 H 2.106 0.02 2 20 552 3 MET HG2 H 2.536 0.02 2 21 552 3 MET HG3 H 2.536 0.02 2 22 552 3 MET CA C 55.387 0.2 1 23 552 3 MET CB C 36.077 0.2 1 24 552 3 MET CG C 32.101 0.2 1 25 552 3 MET N N 119.536 0.2 1 26 553 4 TRP H H 8.696 0.02 1 27 553 4 TRP HA H 5.356 0.02 1 28 553 4 TRP HB2 H 3.106 0.02 2 29 553 4 TRP HB3 H 3.106 0.02 2 30 553 4 TRP CA C 56.377 0.2 1 31 553 4 TRP CB C 29.757 0.2 1 32 553 4 TRP N N 122.006 0.2 1 33 554 5 ILE H H 8.056 0.02 1 34 554 5 ILE HA H 5.566 0.02 1 35 554 5 ILE HB H 2.026 0.02 1 36 554 5 ILE HG12 H 1.136 0.02 2 37 554 5 ILE HG13 H 1.136 0.02 2 38 554 5 ILE HG2 H 0.606 0.02 1 39 554 5 ILE HD1 H 0.026 0.02 1 40 554 5 ILE CA C 58.057 0.2 1 41 554 5 ILE CB C 36.867 0.2 1 42 554 5 ILE CG2 C 21.877 0.2 1 43 554 5 ILE CD1 C 20.117 0.2 1 44 554 5 ILE N N 109.586 0.2 1 45 555 6 GLU H H 8.486 0.02 1 46 555 6 GLU HA H 4.766 0.02 1 47 555 6 GLU HB2 H 1.906 0.02 2 48 555 6 GLU HB3 H 1.906 0.02 2 49 555 6 GLU HG2 H 2.106 0.02 2 50 555 6 GLU HG3 H 2.276 0.02 2 51 555 6 GLU CA C 54.237 0.2 1 52 555 6 GLU CB C 33.767 0.2 1 53 555 6 GLU CG C 36.427 0.2 1 54 555 6 GLU N N 120.116 0.2 1 55 556 7 ARG H H 9.236 0.02 1 56 556 7 ARG HA H 4.736 0.02 1 57 556 7 ARG HB2 H 1.606 0.02 4 58 556 7 ARG HB3 H 1.676 0.02 4 59 556 7 ARG HG2 H 1.586 0.02 4 60 556 7 ARG HG3 H 1.636 0.02 4 61 556 7 ARG HD2 H 2.716 0.02 2 62 556 7 ARG HD3 H 2.716 0.02 2 63 556 7 ARG CA C 58.137 0.2 1 64 556 7 ARG CB C 33.817 0.2 1 65 556 7 ARG CG C 27.257 0.2 1 66 556 7 ARG N N 130.106 0.2 1 67 557 8 THR H H 9.056 0.02 1 68 557 8 THR HA H 4.736 0.02 1 69 557 8 THR HB H 3.656 0.02 1 70 557 8 THR HG2 H 0.866 0.02 1 71 557 8 THR CA C 60.387 0.2 1 72 557 8 THR CB C 71.937 0.2 1 73 557 8 THR CG2 C 20.907 0.2 1 74 557 8 THR N N 119.646 0.2 1 75 558 9 ALA H H 7.466 0.02 1 76 558 9 ALA HA H 4.516 0.02 1 77 558 9 ALA HB H 1.316 0.02 1 78 558 9 ALA CA C 52.247 0.2 1 79 558 9 ALA CB C 19.387 0.2 1 80 558 9 ALA N N 121.546 0.2 1 81 559 10 ASP H H 8.346 0.02 1 82 559 10 ASP HA H 4.686 0.02 1 83 559 10 ASP HB2 H 2.326 0.02 2 84 559 10 ASP HB3 H 2.576 0.02 2 85 559 10 ASP CA C 53.437 0.2 1 86 559 10 ASP CB C 42.447 0.2 1 87 559 10 ASP N N 119.606 0.2 1 88 560 11 ILE H H 8.756 0.02 1 89 560 11 ILE HA H 4.716 0.02 1 90 560 11 ILE HB H 1.766 0.02 1 91 560 11 ILE HG12 H 0.916 0.02 2 92 560 11 ILE HG13 H 0.916 0.02 2 93 560 11 ILE HG2 H 0.776 0.02 1 94 560 11 ILE HD1 H 0.636 0.02 1 95 560 11 ILE CA C 62.007 0.2 1 96 560 11 ILE CB C 37.877 0.2 1 97 560 11 ILE CG2 C 22.217 0.2 1 98 560 11 ILE CD1 C 19.667 0.2 1 99 560 11 ILE N N 120.166 0.2 1 100 561 12 THR H H 6.806 0.02 1 101 561 12 THR HA H 4.596 0.02 1 102 561 12 THR HB H 3.956 0.02 1 103 561 12 THR HG2 H 0.906 0.02 1 104 561 12 THR CA C 59.927 0.2 1 105 561 12 THR CB C 71.517 0.2 1 106 561 12 THR CG2 C 22.147 0.2 1 107 561 12 THR N N 118.686 0.2 1 108 562 13 TRP H H 8.066 0.02 1 109 562 13 TRP HA H 4.146 0.02 1 110 562 13 TRP HB2 H 2.816 0.02 2 111 562 13 TRP HB3 H 2.816 0.02 2 112 562 13 TRP CA C 56.157 0.2 1 113 562 13 TRP CB C 30.827 0.2 1 114 562 13 TRP N N 120.816 0.2 1 115 563 14 GLU H H 8.816 0.02 1 116 563 14 GLU HA H 4.486 0.02 1 117 563 14 GLU HB2 H 1.716 0.02 2 118 563 14 GLU HB3 H 1.796 0.02 2 119 563 14 GLU HG2 H 1.926 0.02 2 120 563 14 GLU HG3 H 1.996 0.02 2 121 563 14 GLU CA C 54.447 0.2 1 122 563 14 GLU CB C 31.897 0.2 1 123 563 14 GLU CG C 35.027 0.2 1 124 563 14 GLU N N 129.246 0.2 1 125 564 15 SER H H 8.876 0.02 1 126 564 15 SER HA H 4.176 0.02 1 127 564 15 SER HB2 H 3.866 0.02 2 128 564 15 SER HB3 H 3.866 0.02 2 129 564 15 SER CA C 60.857 0.2 1 130 564 15 SER CB C 63.317 0.2 1 131 564 15 SER N N 121.076 0.2 1 132 565 16 ASP H H 8.376 0.02 1 133 565 16 ASP HA H 4.556 0.02 1 134 565 16 ASP HB2 H 2.576 0.02 2 135 565 16 ASP HB3 H 2.576 0.02 2 136 565 16 ASP CA C 53.437 0.2 1 137 565 16 ASP CB C 39.947 0.2 1 138 565 16 ASP N N 119.496 0.2 1 139 566 17 ALA H H 6.836 0.02 1 140 566 17 ALA HA H 3.946 0.02 1 141 566 17 ALA HB H 0.816 0.02 1 142 566 17 ALA CA C 52.397 0.2 1 143 566 17 ALA CB C 19.907 0.2 1 144 566 17 ALA N N 122.086 0.2 1 145 567 18 GLU H H 8.146 0.02 1 146 567 18 GLU HA H 3.976 0.02 1 147 567 18 GLU HB2 H 1.756 0.02 2 148 567 18 GLU HB3 H 1.896 0.02 2 149 567 18 GLU HG2 H 2.056 0.02 2 150 567 18 GLU HG3 H 2.196 0.02 2 151 567 18 GLU CA C 56.557 0.2 1 152 567 18 GLU CB C 30.067 0.2 1 153 567 18 GLU CG C 36.397 0.2 1 154 567 18 GLU N N 122.236 0.2 1 155 568 19 ILE H H 8.176 0.02 1 156 568 19 ILE HA H 4.816 0.02 1 157 568 19 ILE HB H 1.546 0.02 4 158 568 19 ILE HG12 H 1.486 0.02 4 159 568 19 ILE HG13 H 1.486 0.02 4 160 568 19 ILE HG2 H 0.806 0.02 1 161 568 19 ILE HD1 H 0.776 0.02 1 162 568 19 ILE CA C 60.087 0.2 1 163 568 19 ILE CB C 39.037 0.2 1 164 568 19 ILE CG1 C 28.317 0.2 1 165 568 19 ILE CG2 C 21.157 0.2 1 166 568 19 ILE CD1 C 17.917 0.2 1 167 568 19 ILE N N 124.806 0.2 1 168 569 20 THR H H 8.776 0.02 1 169 569 20 THR HA H 4.806 0.02 1 170 569 20 THR HB H 3.866 0.02 1 171 569 20 THR HG2 H 0.906 0.02 1 172 569 20 THR CA C 60.537 0.2 1 173 569 20 THR CB C 70.227 0.2 1 174 569 20 THR CG2 C 20.587 0.2 1 175 569 20 THR N N 122.486 0.2 1 176 570 21 GLY H H 8.216 0.02 1 177 570 21 GLY HA2 H 3.886 0.02 2 178 570 21 GLY HA3 H 4.076 0.02 2 179 570 21 GLY CA C 44.597 0.2 1 180 570 21 GLY N N 111.166 0.2 1 181 571 22 SER H H 7.766 0.02 1 182 571 22 SER HA H 4.346 0.02 1 183 571 22 SER HB2 H 3.696 0.02 2 184 571 22 SER HB3 H 3.696 0.02 2 185 571 22 SER CA C 57.607 0.2 1 186 571 22 SER CB C 64.867 0.2 1 187 571 22 SER N N 113.546 0.2 1 188 572 23 SER H H 8.456 0.02 1 189 572 23 SER HA H 4.546 0.02 1 190 572 23 SER HB2 H 3.556 0.02 2 191 572 23 SER HB3 H 3.556 0.02 2 192 572 23 SER CA C 56.687 0.2 1 193 572 23 SER CB C 62.967 0.2 1 194 572 23 SER N N 117.536 0.2 1 195 573 24 GLU H H 7.866 0.02 1 196 573 24 GLU HA H 4.376 0.02 1 197 573 24 GLU HB2 H 1.816 0.02 4 198 573 24 GLU HB3 H 1.816 0.02 4 199 573 24 GLU HG2 H 1.816 0.02 4 200 573 24 GLU HG3 H 2.016 0.02 4 201 573 24 GLU CA C 55.247 0.2 1 202 573 24 GLU CB C 32.897 0.2 1 203 573 24 GLU CG C 35.647 0.2 1 204 573 24 GLU N N 124.826 0.2 1 205 574 25 ARG H H 8.456 0.02 1 206 574 25 ARG HA H 5.286 0.02 1 207 574 25 ARG HB2 H 1.496 0.02 2 208 574 25 ARG HB3 H 1.616 0.02 2 209 574 25 ARG HG2 H 1.356 0.02 2 210 574 25 ARG HG3 H 1.356 0.02 2 211 574 25 ARG HD2 H 3.046 0.02 2 212 574 25 ARG HD3 H 3.046 0.02 2 213 574 25 ARG CA C 55.247 0.2 1 214 574 25 ARG CB C 31.827 0.2 1 215 574 25 ARG CG C 27.777 0.2 1 216 574 25 ARG CD C 43.497 0.2 1 217 574 25 ARG N N 121.426 0.2 1 218 575 26 VAL H H 8.536 0.02 1 219 575 26 VAL HA H 4.316 0.02 1 220 575 26 VAL HB H 1.806 0.02 1 221 575 26 VAL HG1 H 0.856 0.02 2 222 575 26 VAL HG2 H 0.686 0.02 2 223 575 26 VAL CA C 60.757 0.2 1 224 575 26 VAL CB C 35.967 0.2 1 225 575 26 VAL CG1 C 21.757 0.2 2 226 575 26 VAL CG2 C 20.737 0.2 2 227 575 26 VAL N N 124.196 0.2 1 228 576 27 ASP H H 8.386 0.02 1 229 576 27 ASP HA H 5.276 0.02 1 230 576 27 ASP HB2 H 2.446 0.02 2 231 576 27 ASP HB3 H 2.526 0.02 2 232 576 27 ASP CA C 54.207 0.2 1 233 576 27 ASP CB C 41.517 0.2 1 234 576 27 ASP N N 127.796 0.2 1 235 577 28 VAL H H 8.126 0.02 1 236 577 28 VAL HA H 4.286 0.02 1 237 577 28 VAL HB H 1.566 0.02 1 238 577 28 VAL HG1 H 0.696 0.02 2 239 577 28 VAL HG2 H -0.054 0.02 2 240 577 28 VAL CA C 58.747 0.2 1 241 577 28 VAL CB C 36.177 0.2 1 242 577 28 VAL CG1 C 22.817 0.2 2 243 577 28 VAL CG2 C 19.667 0.2 2 244 577 28 VAL N N 116.876 0.2 1 245 578 29 ARG H H 8.496 0.02 1 246 578 29 ARG HA H 4.286 0.02 1 247 578 29 ARG HB2 H 1.506 0.02 4 248 578 29 ARG HB3 H 1.506 0.02 4 249 578 29 ARG HG2 H 1.176 0.02 4 250 578 29 ARG HG3 H 1.446 0.02 4 251 578 29 ARG HD2 H 2.636 0.02 2 252 578 29 ARG HD3 H 2.636 0.02 2 253 578 29 ARG CA C 54.327 0.2 1 254 578 29 ARG CB C 33.537 0.2 1 255 578 29 ARG CG C 26.937 0.2 1 256 578 29 ARG CD C 43.317 0.2 1 257 578 29 ARG N N 115.316 0.2 1 258 579 30 LEU H H 8.916 0.02 1 259 579 30 LEU HA H 4.276 0.02 1 260 579 30 LEU HB2 H 0.846 0.02 2 261 579 30 LEU HB3 H 1.516 0.02 2 262 579 30 LEU HG H 1.146 0.02 1 263 579 30 LEU HD1 H -0.244 0.02 2 264 579 30 LEU HD2 H 0.316 0.02 2 265 579 30 LEU CA C 54.137 0.2 1 266 579 30 LEU CB C 43.857 0.2 1 267 579 30 LEU CG C 29.247 0.2 1 268 579 30 LEU CD1 C 20.677 0.2 2 269 579 30 LEU CD2 C 24.957 0.2 2 270 579 30 LEU N N 126.486 0.2 1 271 580 31 ASP H H 8.476 0.02 1 272 580 31 ASP HA H 4.526 0.02 1 273 580 31 ASP HB2 H 2.506 0.02 2 274 580 31 ASP HB3 H 3.186 0.02 2 275 580 31 ASP CA C 52.827 0.2 1 276 580 31 ASP CB C 41.687 0.2 1 277 580 31 ASP N N 127.406 0.2 1 278 581 32 ASP H H 8.016 0.02 1 279 581 32 ASP HA H 4.116 0.02 1 280 581 32 ASP HB2 H 2.356 0.02 2 281 581 32 ASP HB3 H 2.516 0.02 2 282 581 32 ASP CA C 56.517 0.2 1 283 581 32 ASP CB C 40.717 0.2 1 284 581 32 ASP N N 115.366 0.2 1 285 582 33 ASP H H 8.026 0.02 1 286 582 33 ASP HA H 4.426 0.02 1 287 582 33 ASP HB2 H 2.486 0.02 2 288 582 33 ASP HB3 H 2.626 0.02 2 289 582 33 ASP CA C 53.677 0.2 1 290 582 33 ASP CB C 41.917 0.2 1 291 582 33 ASP N N 117.536 0.2 1 292 583 34 GLY H H 7.786 0.02 1 293 583 34 GLY HA2 H 4.006 0.02 2 294 583 34 GLY HA3 H 4.166 0.02 2 295 583 34 GLY CA C 46.757 0.2 1 296 583 34 GLY N N 108.516 0.2 1 297 584 35 ASN H H 8.006 0.02 1 298 584 35 ASN HA H 4.886 0.02 1 299 584 35 ASN HB2 H 2.336 0.02 2 300 584 35 ASN HB3 H 2.906 0.02 2 301 584 35 ASN CA C 51.577 0.2 1 302 584 35 ASN CB C 39.567 0.2 1 303 584 35 ASN N N 116.686 0.2 1 304 585 36 PHE H H 9.546 0.02 1 305 585 36 PHE HA H 4.876 0.02 1 306 585 36 PHE HB2 H 2.896 0.02 2 307 585 36 PHE HB3 H 2.896 0.02 2 308 585 36 PHE CA C 59.057 0.2 1 309 585 36 PHE CB C 42.247 0.2 1 310 585 36 PHE N N 123.726 0.2 1 311 586 37 GLN H H 8.886 0.02 1 312 586 37 GLN HA H 4.566 0.02 1 313 586 37 GLN HB2 H 1.526 0.02 2 314 586 37 GLN HB3 H 1.966 0.02 2 315 586 37 GLN HG2 H 2.196 0.02 2 316 586 37 GLN HG3 H 2.486 0.02 2 317 586 37 GLN CA C 53.257 0.2 1 318 586 37 GLN CB C 31.367 0.2 1 319 586 37 GLN N N 117.836 0.2 1 320 587 38 LEU H H 8.696 0.02 1 321 587 38 LEU HA H 4.136 0.02 1 322 587 38 LEU HB2 H 1.496 0.02 2 323 587 38 LEU HB3 H 1.496 0.02 2 324 587 38 LEU HG H 1.416 0.02 1 325 587 38 LEU HD1 H 0.716 0.02 2 326 587 38 LEU HD2 H 0.866 0.02 2 327 587 38 LEU CA C 55.847 0.2 1 328 587 38 LEU CB C 42.277 0.2 1 329 587 38 LEU CG C 27.057 0.2 1 330 587 38 LEU CD1 C 24.137 0.2 2 331 587 38 LEU CD2 C 25.477 0.2 2 332 587 38 LEU N N 123.086 0.2 1 333 588 39 MET H H 7.996 0.02 1 334 588 39 MET HA H 4.266 0.02 1 335 588 39 MET HB2 H 1.876 0.02 2 336 588 39 MET HB3 H 1.876 0.02 2 337 588 39 MET HG2 H 2.136 0.02 2 338 588 39 MET HG3 H 2.276 0.02 2 339 588 39 MET CA C 55.087 0.2 1 340 588 39 MET CB C 32.817 0.2 1 341 588 39 MET N N 122.526 0.2 1 342 589 40 ASN H H 8.156 0.02 1 343 589 40 ASN HA H 4.686 0.02 1 344 589 40 ASN HB2 H 2.696 0.02 2 345 589 40 ASN HB3 H 2.696 0.02 2 346 589 40 ASN CA C 53.457 0.2 1 347 589 40 ASN CB C 38.727 0.2 1 348 589 40 ASN N N 118.736 0.2 1 349 590 41 ASP H H 8.316 0.02 1 350 590 41 ASP HA H 4.236 0.02 1 351 590 41 ASP HB2 H 2.456 0.02 2 352 590 41 ASP HB3 H 2.566 0.02 2 353 590 41 ASP CA C 53.947 0.2 1 354 590 41 ASP CB C 41.677 0.2 1 355 590 41 ASP N N 121.636 0.2 1 356 592 43 GLY H H 8.406 0.02 1 357 592 43 GLY HA2 H 3.646 0.02 2 358 592 43 GLY HA3 H 3.926 0.02 2 359 592 43 GLY CA C 44.987 0.2 1 360 592 43 GLY N N 107.626 0.2 1 361 593 44 ALA H H 7.586 0.02 1 362 593 44 ALA HA H 4.396 0.02 1 363 593 44 ALA HB H 1.166 0.02 1 364 593 44 ALA CA C 50.477 0.2 1 365 593 44 ALA CB C 18.317 0.2 1 366 593 44 ALA N N 124.636 0.2 1 367 595 46 TRP H H 8.356 0.02 1 368 595 46 TRP HA H 4.686 0.02 1 369 595 46 TRP HB2 H 3.046 0.02 2 370 595 46 TRP HB3 H 3.046 0.02 2 371 595 46 TRP CA C 56.277 0.2 1 372 595 46 TRP CB C 30.857 0.2 1 373 595 46 TRP N N 121.916 0.2 1 374 596 47 ALA H H 8.016 0.02 1 375 596 47 ALA HA H 4.146 0.02 1 376 596 47 ALA HB H 1.136 0.02 1 377 596 47 ALA CA C 52.287 0.2 1 378 596 47 ALA CB C 19.367 0.2 1 379 596 47 ALA N N 127.648 0.2 1 380 17 73 ASP H H 7.406 0.02 1 381 17 73 ASP HA H 4.316 0.02 1 382 17 73 ASP HB2 H 2.536 0.02 2 383 17 73 ASP HB3 H 2.486 0.02 2 384 17 73 ASP CA C 55.287 0.2 1 385 17 73 ASP CB C 41.527 0.2 1 386 17 73 ASP N N 119.706 0.2 1 387 18 74 THR H H 8.336 0.02 1 388 18 74 THR HA H 4.326 0.02 1 389 18 74 THR HB H 3.936 0.02 1 390 18 74 THR HG2 H 0.906 0.02 1 391 18 74 THR CA C 59.437 0.2 1 392 18 74 THR CB C 71.527 0.2 1 393 18 74 THR CG2 C 21.967 0.2 1 394 18 74 THR N N 114.046 0.2 1 395 20 76 THR H H 8.796 0.02 1 396 20 76 THR HA H 4.476 0.02 1 397 20 76 THR HB H 3.726 0.02 1 398 20 76 THR HG2 H 0.926 0.02 1 399 20 76 THR CA C 59.617 0.2 1 400 20 76 THR CB C 70.427 0.2 1 401 20 76 THR CG2 C 22.077 0.2 1 402 20 76 THR N N 126.036 0.2 1 403 21 77 GLY H H 8.926 0.02 1 404 21 77 GLY HA2 H 4.706 0.02 2 405 21 77 GLY HA3 H 4.576 0.02 2 406 21 77 GLY CA C 45.047 0.2 1 407 21 77 GLY N N 112.436 0.2 1 408 22 78 VAL H H 8.906 0.02 1 409 22 78 VAL HA H 4.506 0.02 1 410 22 78 VAL HB H 1.776 0.02 1 411 22 78 VAL HG1 H 0.876 0.02 2 412 22 78 VAL HG2 H 0.766 0.02 2 413 22 78 VAL CA C 62.477 0.2 1 414 22 78 VAL CB C 32.897 0.2 1 415 22 78 VAL CG1 C 21.347 0.2 2 416 22 78 VAL CG2 C 22.167 0.2 2 417 22 78 VAL N N 121.016 0.2 1 418 23 79 TYR H H 9.046 0.02 1 419 23 79 TYR HA H 5.226 0.02 1 420 23 79 TYR HB2 H 2.686 0.02 2 421 23 79 TYR HB3 H 2.546 0.02 2 422 23 79 TYR CA C 56.987 0.2 1 423 23 79 TYR CB C 42.947 0.2 1 424 23 79 TYR N N 126.196 0.2 1 425 24 80 ARG H H 8.706 0.02 1 426 24 80 ARG HA H 4.856 0.02 1 427 24 80 ARG HB2 H 1.666 0.02 2 428 24 80 ARG HB3 H 1.666 0.02 2 429 24 80 ARG HG2 H 1.336 0.02 2 430 24 80 ARG HG3 H 1.336 0.02 2 431 24 80 ARG HD2 H 3.146 0.02 2 432 24 80 ARG HD3 H 3.146 0.02 2 433 24 80 ARG CA C 55.367 0.2 1 434 24 80 ARG CB C 31.067 0.2 1 435 24 80 ARG CG C 27.757 0.2 1 436 24 80 ARG CD C 43.467 0.2 1 437 24 80 ARG N N 116.576 0.2 1 438 25 81 ILE H H 8.816 0.02 1 439 25 81 ILE HA H 4.816 0.02 1 440 25 81 ILE HB H 1.686 0.02 1 441 25 81 ILE HG12 H 1.106 0.02 2 442 25 81 ILE HG13 H 1.106 0.02 2 443 25 81 ILE HG2 H 0.656 0.02 1 444 25 81 ILE HD1 H 0.396 0.02 1 445 25 81 ILE CA C 61.017 0.2 1 446 25 81 ILE CB C 38.947 0.2 1 447 25 81 ILE CG1 C 26.857 0.2 1 448 25 81 ILE CG2 C 22.187 0.2 1 449 25 81 ILE CD1 C 18.017 0.2 1 450 25 81 ILE N N 122.316 0.2 1 451 26 82 MET H H 8.816 0.02 1 452 26 82 MET HA H 5.246 0.02 1 453 26 82 MET HB2 H 1.646 0.02 2 454 26 82 MET HB3 H 1.646 0.02 2 455 26 82 MET HG2 H 1.876 0.02 2 456 26 82 MET HG3 H 2.096 0.02 2 457 26 82 MET HE H 1.096 0.02 1 458 26 82 MET CA C 51.337 0.2 1 459 26 82 MET CB C 32.067 0.2 1 460 26 82 MET CG C 32.077 0.2 1 461 26 82 MET CE C 18.517 0.2 1 462 26 82 MET N N 126.426 0.2 1 463 27 83 THR H H 7.956 0.02 1 464 27 83 THR HA H 4.546 0.02 1 465 27 83 THR HB H 3.566 0.02 1 466 27 83 THR HG2 H 1.036 0.02 1 467 27 83 THR CA C 59.187 0.2 1 468 27 83 THR CB C 70.367 0.2 1 469 27 83 THR CG2 C 24.887 0.2 1 470 27 83 THR N N 111.886 0.2 1 471 28 84 ARG H H 7.926 0.02 1 472 28 84 ARG HA H 5.296 0.02 1 473 28 84 ARG HB2 H 1.916 0.02 2 474 28 84 ARG HB3 H 1.916 0.02 2 475 28 84 ARG HG2 H 1.706 0.02 2 476 28 84 ARG HG3 H 1.706 0.02 2 477 28 84 ARG HD2 H 3.126 0.02 2 478 28 84 ARG HD3 H 3.126 0.02 2 479 28 84 ARG CA C 56.037 0.2 1 480 28 84 ARG CB C 32.867 0.2 1 481 28 84 ARG CG C 30.897 0.2 1 482 28 84 ARG CD C 43.337 0.2 1 483 28 84 ARG N N 121.566 0.2 1 484 29 85 GLY H H 8.096 0.02 1 485 29 85 GLY HA2 H 4.726 0.02 2 486 29 85 GLY HA3 H 4.586 0.02 2 487 29 85 GLY CA C 44.437 0.2 1 488 29 85 GLY N N 111.996 0.2 1 489 30 86 LEU H H 8.596 0.02 1 490 30 86 LEU HA H 4.676 0.02 1 491 30 86 LEU HB2 H 1.586 0.02 4 492 30 86 LEU HB3 H 1.486 0.02 4 493 30 86 LEU HG H 1.556 0.02 4 494 30 86 LEU HD1 H 0.816 0.02 2 495 30 86 LEU HD2 H 0.816 0.02 2 496 30 86 LEU CA C 57.977 0.2 1 497 30 86 LEU CB C 42.367 0.2 1 498 30 86 LEU CG C 30.567 0.2 1 499 30 86 LEU CD1 C 23.737 0.2 2 500 30 86 LEU CD2 C 23.737 0.2 2 501 30 86 LEU N N 122.326 0.2 1 502 31 87 LEU H H 8.356 0.02 1 503 31 87 LEU HA H 4.456 0.02 1 504 31 87 LEU HB2 H 1.576 0.02 4 505 31 87 LEU HB3 H 1.576 0.02 4 506 31 87 LEU HG H 1.476 0.02 4 507 31 87 LEU HD1 H 0.766 0.02 2 508 31 87 LEU HD2 H 0.766 0.02 2 509 31 87 LEU CA C 54.257 0.2 1 510 31 87 LEU CB C 41.847 0.2 1 511 31 87 LEU CG C 27.067 0.2 1 512 31 87 LEU CD1 C 25.267 0.2 2 513 31 87 LEU CD2 C 25.267 0.2 2 514 31 87 LEU N N 116.396 0.2 1 515 32 88 GLY H H 7.436 0.02 1 516 32 88 GLY HA2 H 4.436 0.02 2 517 32 88 GLY HA3 H 3.816 0.02 2 518 32 88 GLY CA C 44.517 0.2 1 519 32 88 GLY N N 107.576 0.2 1 520 33 89 SER H H 8.656 0.02 1 521 33 89 SER HA H 5.306 0.02 1 522 33 89 SER HB2 H 3.826 0.02 2 523 33 89 SER HB3 H 3.826 0.02 2 524 33 89 SER CA C 57.967 0.2 1 525 33 89 SER CB C 65.067 0.2 1 526 33 89 SER N N 117.436 0.2 1 527 34 90 TYR H H 8.746 0.02 1 528 34 90 TYR HA H 4.716 0.02 1 529 34 90 TYR HB2 H 2.856 0.02 2 530 34 90 TYR HB3 H 2.856 0.02 2 531 34 90 TYR CA C 56.407 0.2 1 532 34 90 TYR CB C 42.267 0.2 1 533 34 90 TYR N N 119.256 0.2 1 534 35 91 GLN H H 8.566 0.02 1 535 35 91 GLN HA H 4.686 0.02 1 536 35 91 GLN HB2 H 1.666 0.02 2 537 35 91 GLN HB3 H 1.906 0.02 2 538 35 91 GLN HG2 H 2.166 0.02 2 539 35 91 GLN HG3 H 2.096 0.02 2 540 35 91 GLN CA C 55.517 0.2 1 541 35 91 GLN CB C 30.997 0.2 1 542 35 91 GLN CG C 35.917 0.2 1 543 35 91 GLN N N 121.186 0.2 1 544 36 92 ALA H H 8.746 0.02 1 545 36 92 ALA HA H 4.356 0.02 1 546 36 92 ALA HB H 1.026 0.02 1 547 36 92 ALA CA C 52.217 0.2 1 548 36 92 ALA CB C 20.497 0.2 1 549 36 92 ALA N N 132.286 0.2 1 550 37 93 GLY H H 7.716 0.02 1 551 37 93 GLY HA2 H 3.716 0.02 2 552 37 93 GLY HA3 H 3.586 0.02 2 553 37 93 GLY CA C 46.287 0.2 1 554 37 93 GLY N N 103.656 0.2 1 555 38 94 ALA H H 9.116 0.02 1 556 38 94 ALA HA H 5.166 0.02 1 557 38 94 ALA HB H 1.306 0.02 1 558 38 94 ALA CA C 50.807 0.2 1 559 38 94 ALA CB C 22.477 0.2 1 560 38 94 ALA N N 124.486 0.2 1 561 39 95 GLY H H 8.506 0.02 1 562 39 95 GLY HA2 H 3.756 0.02 2 563 39 95 GLY HA3 H 3.756 0.02 2 564 39 95 GLY CA C 46.937 0.2 1 565 39 95 GLY N N 104.546 0.2 1 566 40 96 VAL H H 8.416 0.02 1 567 40 96 VAL HA H 5.456 0.02 1 568 40 96 VAL HB H 1.776 0.02 1 569 40 96 VAL HG1 H 0.926 0.02 2 570 40 96 VAL HG2 H 0.786 0.02 2 571 40 96 VAL CA C 58.847 0.2 1 572 40 96 VAL CB C 36.577 0.2 1 573 40 96 VAL CG1 C 22.067 0.2 2 574 40 96 VAL CG2 C 21.187 0.2 2 575 40 96 VAL N N 113.746 0.2 1 576 41 97 MET H H 9.776 0.02 1 577 41 97 MET HA H 5.686 0.02 1 578 41 97 MET HB2 H 1.526 0.02 2 579 41 97 MET HB3 H 1.526 0.02 2 580 41 97 MET HG2 H 1.946 0.02 2 581 41 97 MET HG3 H 1.946 0.02 2 582 41 97 MET HE H 1.066 0.02 1 583 41 97 MET CA C 53.357 0.2 1 584 41 97 MET CB C 31.317 0.2 1 585 41 97 MET CG C 31.367 0.2 1 586 41 97 MET CE C 20.517 0.2 1 587 41 97 MET N N 135.656 0.2 1 588 42 98 VAL H H 8.886 0.02 1 589 42 98 VAL HA H 4.276 0.02 1 590 42 98 VAL HB H 1.706 0.02 1 591 42 98 VAL HG1 H 0.866 0.02 2 592 42 98 VAL HG2 H 0.806 0.02 2 593 42 98 VAL CA C 62.237 0.2 1 594 42 98 VAL CB C 32.757 0.2 1 595 42 98 VAL CG1 C 22.907 0.2 2 596 42 98 VAL CG2 C 22.187 0.2 2 597 42 98 VAL N N 126.096 0.2 1 598 43 99 GLU H H 9.466 0.02 1 599 43 99 GLU HA H 3.666 0.02 1 600 43 99 GLU HB2 H 2.126 0.02 4 601 43 99 GLU HB3 H 2.186 0.02 4 602 43 99 GLU HG2 H 2.206 0.02 4 603 43 99 GLU HG3 H 2.156 0.02 4 604 43 99 GLU CA C 57.497 0.2 1 605 43 99 GLU CG C 37.927 0.2 1 606 43 99 GLU N N 124.056 0.2 1 607 44 100 GLY H H 9.096 0.02 1 608 44 100 GLY HA2 H 3.396 0.02 2 609 44 100 GLY HA3 H 3.926 0.02 2 610 44 100 GLY CA C 45.347 0.2 1 611 44 100 GLY N N 103.406 0.2 1 612 45 101 VAL H H 7.536 0.02 1 613 45 101 VAL HA H 4.346 0.02 1 614 45 101 VAL HB H 1.616 0.02 1 615 45 101 VAL HG1 H 0.466 0.02 2 616 45 101 VAL HG2 H -0.044 0.02 2 617 45 101 VAL CA C 61.007 0.2 1 618 45 101 VAL CB C 35.367 0.2 1 619 45 101 VAL CG1 C 21.177 0.2 2 620 45 101 VAL CG2 C 20.637 0.2 2 621 45 101 VAL N N 119.886 0.2 1 622 46 102 PHE H H 8.336 0.02 1 623 46 102 PHE HA H 4.336 0.02 1 624 46 102 PHE HB2 H 2.966 0.02 2 625 46 102 PHE HB3 H 2.966 0.02 2 626 46 102 PHE CA C 57.187 0.2 1 627 46 102 PHE CB C 42.447 0.2 1 628 46 102 PHE N N 126.696 0.2 1 629 47 103 HIS H H 8.586 0.02 1 630 47 103 HIS HA H 4.676 0.02 1 631 47 103 HIS HB2 H 2.696 0.02 2 632 47 103 HIS HB3 H 2.696 0.02 2 633 47 103 HIS CA C 55.817 0.2 1 634 47 103 HIS CB C 30.267 0.2 1 635 47 103 HIS N N 126.696 0.2 1 636 48 104 THR H H 9.036 0.02 1 637 48 104 THR HA H 4.566 0.02 1 638 48 104 THR HB H 3.786 0.02 1 639 48 104 THR HG2 H 1.106 0.02 1 640 48 104 THR CA C 60.257 0.2 1 641 48 104 THR CB C 70.497 0.2 1 642 48 104 THR CG2 C 22.217 0.2 1 643 48 104 THR N N 116.666 0.2 1 644 49 105 LEU H H 8.116 0.02 1 645 49 105 LEU HA H 5.386 0.02 1 646 49 105 LEU HB2 H 1.716 0.02 4 647 49 105 LEU HB3 H 1.716 0.02 4 648 49 105 LEU HG H 1.666 0.02 4 649 49 105 LEU HD1 H 1.096 0.02 2 650 49 105 LEU HD2 H 0.966 0.02 2 651 49 105 LEU CA C 53.137 0.2 1 652 49 105 LEU CB C 45.937 0.2 1 653 49 105 LEU CD1 C 24.477 0.2 2 654 49 105 LEU CD2 C 26.567 0.2 2 655 49 105 LEU N N 118.676 0.2 1 656 50 106 TRP H H 6.836 0.02 1 657 50 106 TRP HA H 4.406 0.02 1 658 50 106 TRP HB2 H 2.946 0.02 2 659 50 106 TRP HB3 H 2.946 0.02 2 660 50 106 TRP CA C 60.867 0.2 1 661 50 106 TRP CB C 31.807 0.2 1 662 50 106 TRP N N 123.126 0.2 1 663 51 107 HIS H H 9.176 0.02 1 664 51 107 HIS HA H 4.116 0.02 1 665 51 107 HIS HB2 H 3.246 0.02 2 666 51 107 HIS HB3 H 3.246 0.02 2 667 51 107 HIS CA C 59.337 0.2 1 668 51 107 HIS CB C 29.377 0.2 1 669 51 107 HIS N N 111.146 0.2 1 670 52 108 THR H H 7.316 0.02 1 671 52 108 THR HA H 3.896 0.02 1 672 52 108 THR HB H 3.746 0.02 1 673 52 108 THR HG2 H 1.086 0.02 1 674 52 108 THR CA C 64.277 0.2 1 675 52 108 THR CB C 68.527 0.2 1 676 52 108 THR CG2 C 22.947 0.2 1 677 52 108 THR N N 113.536 0.2 1 678 53 109 THR H H 6.476 0.02 1 679 53 109 THR HA H 4.176 0.02 1 680 53 109 THR HB H 3.736 0.02 1 681 53 109 THR HG2 H 1.066 0.02 1 682 53 109 THR CA C 60.227 0.2 1 683 53 109 THR CB C 69.267 0.2 1 684 53 109 THR CG2 C 22.277 0.2 1 685 53 109 THR N N 106.336 0.2 1 686 54 110 LYS H H 8.616 0.02 1 687 54 110 LYS HA H 4.896 0.02 1 688 54 110 LYS HB2 H 1.946 0.02 2 689 54 110 LYS HB3 H 1.946 0.02 2 690 54 110 LYS HG2 H 1.596 0.02 4 691 54 110 LYS HG3 H 1.596 0.02 4 692 54 110 LYS HD2 H 1.646 0.02 4 693 54 110 LYS HD3 H 1.646 0.02 4 694 54 110 LYS HE2 H 2.966 0.02 2 695 54 110 LYS HE3 H 2.966 0.02 2 696 54 110 LYS CA C 56.517 0.2 1 697 54 110 LYS CB C 30.997 0.2 1 698 54 110 LYS CG C 27.137 0.2 1 699 54 110 LYS CD C 30.937 0.2 1 700 54 110 LYS CE C 44.097 0.2 1 701 54 110 LYS N N 120.626 0.2 1 702 55 111 GLY H H 6.866 0.02 1 703 55 111 GLY HA2 H 3.806 0.02 2 704 55 111 GLY HA3 H 3.806 0.02 2 705 55 111 GLY CA C 44.707 0.2 1 706 55 111 GLY N N 101.326 0.2 1 707 56 112 ALA H H 6.956 0.02 1 708 56 112 ALA HA H 4.026 0.02 1 709 56 112 ALA HB H 1.316 0.02 1 710 56 112 ALA CA C 52.487 0.2 1 711 56 112 ALA CB C 22.887 0.2 1 712 56 112 ALA N N 121.036 0.2 1 713 57 113 ALA H H 8.506 0.02 1 714 57 113 ALA HA H 4.326 0.02 1 715 57 113 ALA HB H 1.316 0.02 1 716 57 113 ALA CA C 53.387 0.2 1 717 57 113 ALA CB C 19.057 0.2 1 718 57 113 ALA N N 124.346 0.2 1 719 58 114 LEU H H 8.036 0.02 1 720 58 114 LEU HA H 4.356 0.02 1 721 58 114 LEU HB2 H 1.306 0.02 2 722 58 114 LEU HB3 H 1.306 0.02 2 723 58 114 LEU HG H 1.136 0.02 1 724 58 114 LEU HD1 H 0.296 0.02 2 725 58 114 LEU HD2 H 0.566 0.02 2 726 58 114 LEU CA C 52.337 0.2 1 727 58 114 LEU CB C 42.067 0.2 1 728 58 114 LEU N N 116.876 0.2 1 729 61 117 GLY H H 9.356 0.02 1 730 61 117 GLY HA2 H 4.106 0.02 2 731 61 117 GLY HA3 H 3.636 0.02 2 732 61 117 GLY CA C 47.027 0.2 1 733 61 117 GLY N N 120.536 0.2 1 734 62 118 GLU H H 9.026 0.02 1 735 62 118 GLU HA H 4.186 0.02 1 736 62 118 GLU HB2 H 2.136 0.02 4 737 62 118 GLU HB3 H 1.806 0.02 4 738 62 118 GLU HG2 H 2.536 0.02 4 739 62 118 GLU HG3 H 2.196 0.02 4 740 62 118 GLU CA C 56.477 0.2 1 741 62 118 GLU CB C 30.283 0.2 1 742 62 118 GLU CG C 40.697 0.2 1 743 62 118 GLU N N 125.446 0.2 1 744 63 119 GLY H H 7.386 0.02 1 745 63 119 GLY HA2 H 3.946 0.02 2 746 63 119 GLY HA3 H 4.376 0.02 2 747 63 119 GLY CA C 44.417 0.2 1 748 63 119 GLY N N 105.686 0.2 1 749 64 120 ARG H H 8.296 0.02 1 750 64 120 ARG HA H 4.336 0.02 1 751 64 120 ARG HB2 H 1.786 0.02 2 752 64 120 ARG HB3 H 1.786 0.02 2 753 64 120 ARG HG2 H 1.526 0.02 2 754 64 120 ARG HG3 H 1.526 0.02 2 755 64 120 ARG HD2 H 2.896 0.02 2 756 64 120 ARG HD3 H 2.896 0.02 2 757 64 120 ARG CA C 54.977 0.2 1 758 64 120 ARG CB C 29.797 0.2 1 759 64 120 ARG CG C 29.567 0.2 1 760 64 120 ARG N N 120.166 0.2 1 761 65 121 LEU H H 9.406 0.02 1 762 65 121 LEU HA H 4.746 0.02 1 763 65 121 LEU HB2 H 1.346 0.02 2 764 65 121 LEU HB3 H 1.346 0.02 2 765 65 121 LEU HG H 1.166 0.02 1 766 65 121 LEU HD1 H 0.586 0.02 2 767 65 121 LEU HD2 H 0.256 0.02 2 768 65 121 LEU CA C 53.677 0.2 1 769 65 121 LEU CB C 43.497 0.2 1 770 65 121 LEU CG C 27.287 0.2 1 771 65 121 LEU CD1 C 22.937 0.2 2 772 65 121 LEU CD2 C 25.877 0.2 2 773 65 121 LEU N N 125.506 0.2 1 774 66 122 ASP H H 8.986 0.02 1 775 66 122 ASP HA H 5.196 0.02 1 776 66 122 ASP HB2 H 2.626 0.02 2 777 66 122 ASP HB3 H 2.306 0.02 2 778 66 122 ASP CA C 51.887 0.2 1 779 66 122 ASP CB C 42.097 0.2 1 780 66 122 ASP N N 123.656 0.2 1 781 68 124 TYR H H 9.526 0.02 1 782 68 124 TYR HA H 4.426 0.02 1 783 68 124 TYR HB2 H 3.166 0.02 2 784 68 124 TYR HB3 H 3.166 0.02 2 785 68 124 TYR CA C 53.537 0.2 1 786 68 124 TYR CB C 40.437 0.2 1 787 68 124 TYR N N 126.906 0.2 1 788 69 125 TRP H H 7.906 0.02 1 789 69 125 TRP HA H 4.376 0.02 1 790 69 125 TRP HB2 H 3.046 0.02 2 791 69 125 TRP HB3 H 3.046 0.02 2 792 69 125 TRP CA C 57.107 0.2 1 793 69 125 TRP CB C 30.577 0.2 1 794 69 125 TRP N N 119.746 0.2 1 795 70 126 GLY H H 7.326 0.02 1 796 70 126 GLY HA2 H 3.896 0.02 2 797 70 126 GLY HA3 H 3.896 0.02 2 798 70 126 GLY CA C 46.147 0.2 1 799 70 126 GLY N N 112.496 0.2 1 800 71 127 SER H H 8.056 0.02 1 801 71 127 SER HA H 3.896 0.02 1 802 71 127 SER HB2 H 3.006 0.02 2 803 71 127 SER HB3 H 3.006 0.02 2 804 71 127 SER CA C 55.267 0.2 1 805 71 127 SER CB C 65.107 0.2 1 806 71 127 SER N N 111.126 0.2 1 807 72 128 VAL H H 7.966 0.02 1 808 72 128 VAL HA H 4.126 0.02 1 809 72 128 VAL HB H 1.296 0.02 1 810 72 128 VAL HG1 H 0.386 0.02 2 811 72 128 VAL HG2 H -0.274 0.02 2 812 72 128 VAL CA C 65.627 0.2 1 813 72 128 VAL CB C 31.527 0.2 1 814 72 128 VAL CG1 C 20.567 0.2 2 815 72 128 VAL CG2 C 20.887 0.2 2 816 72 128 VAL N N 130.416 0.2 1 817 73 129 LYS H H 7.726 0.02 1 818 73 129 LYS HA H 3.406 0.02 1 819 73 129 LYS HB2 H 1.666 0.02 2 820 73 129 LYS HB3 H 1.666 0.02 2 821 73 129 LYS HG2 H 1.306 0.02 4 822 73 129 LYS HG3 H 1.306 0.02 4 823 73 129 LYS HD2 H 1.466 0.02 4 824 73 129 LYS HD3 H 1.466 0.02 4 825 73 129 LYS HE2 H 2.666 0.02 2 826 73 129 LYS HE3 H 2.666 0.02 2 827 73 129 LYS CA C 59.517 0.2 1 828 73 129 LYS CB C 32.787 0.2 1 829 73 129 LYS CG C 24.837 0.2 1 830 73 129 LYS N N 119.866 0.2 1 831 74 130 GLU H H 7.186 0.02 1 832 74 130 GLU HA H 3.976 0.02 1 833 74 130 GLU HB2 H 2.066 0.02 4 834 74 130 GLU HB3 H 2.176 0.02 4 835 74 130 GLU HG2 H 2.206 0.02 4 836 74 130 GLU HG3 H 2.046 0.02 4 837 74 130 GLU CA C 55.967 0.2 1 838 74 130 GLU CB C 30.283 0.2 1 839 74 130 GLU CG C 36.967 0.2 1 840 74 130 GLU N N 108.936 0.2 1 841 75 131 ASP H H 7.776 0.02 1 842 75 131 ASP HA H 4.416 0.02 1 843 75 131 ASP HB2 H 2.376 0.02 2 844 75 131 ASP HB3 H 2.596 0.02 2 845 75 131 ASP CA C 53.977 0.2 1 846 75 131 ASP CB C 41.467 0.2 1 847 75 131 ASP N N 118.656 0.2 1 848 76 132 ARG H H 7.766 0.02 1 849 76 132 ARG HA H 5.226 0.02 1 850 76 132 ARG HB2 H 1.776 0.02 2 851 76 132 ARG HB3 H 1.776 0.02 2 852 76 132 ARG HG2 H 1.316 0.02 2 853 76 132 ARG HG3 H 1.316 0.02 2 854 76 132 ARG HD2 H 2.976 0.02 2 855 76 132 ARG HD3 H 2.976 0.02 2 856 76 132 ARG CA C 56.367 0.2 1 857 76 132 ARG CB C 30.317 0.2 1 858 76 132 ARG CG C 24.827 0.2 1 859 76 132 ARG CD C 42.557 0.2 1 860 76 132 ARG N N 113.126 0.2 1 861 77 133 LEU H H 8.436 0.02 1 862 77 133 LEU HA H 5.206 0.02 1 863 77 133 LEU HB2 H 1.136 0.02 4 864 77 133 LEU HB3 H 1.136 0.02 4 865 77 133 LEU HG H 0.956 0.02 4 866 77 133 LEU HD1 H 0.636 0.02 2 867 77 133 LEU HD2 H 0.486 0.02 2 868 77 133 LEU CA C 55.407 0.2 1 869 77 133 LEU CB C 42.257 0.2 1 870 77 133 LEU N N 123.086 0.2 1 871 78 134 CYS H H 9.776 0.02 1 872 78 134 CYS HA H 3.906 0.02 1 873 78 134 CYS HB2 H 2.996 0.02 2 874 78 134 CYS HB3 H 2.996 0.02 2 875 78 134 CYS CA C 55.037 0.2 1 876 78 134 CYS CB C 31.997 0.2 1 877 78 134 CYS N N 120.246 0.2 1 878 79 135 TYR H H 9.296 0.02 1 879 79 135 TYR HA H 4.366 0.02 1 880 79 135 TYR HB2 H 3.086 0.02 2 881 79 135 TYR HB3 H 3.106 0.02 2 882 79 135 TYR CA C 57.357 0.2 1 883 79 135 TYR CB C 43.547 0.2 1 884 79 135 TYR N N 119.096 0.2 1 885 80 136 GLY H H 8.106 0.02 1 886 80 136 GLY HA2 H 3.586 0.02 2 887 80 136 GLY HA3 H 3.866 0.02 2 888 80 136 GLY CA C 45.267 0.2 1 889 80 136 GLY N N 108.506 0.2 1 890 81 137 GLY H H 7.006 0.02 1 891 81 137 GLY HA2 H 3.036 0.02 2 892 81 137 GLY HA3 H 2.936 0.02 2 893 81 137 GLY CA C 44.237 0.2 1 894 81 137 GLY N N 108.006 0.2 1 895 83 139 TRP H H 7.066 0.02 1 896 83 139 TRP HA H 3.926 0.02 1 897 83 139 TRP HB2 H 3.036 0.02 2 898 83 139 TRP HB3 H 3.036 0.02 2 899 83 139 TRP CA C 59.807 0.2 1 900 83 139 TRP CB C 30.027 0.2 1 901 83 139 TRP N N 119.966 0.2 1 902 84 140 LYS H H 10.816 0.02 1 903 84 140 LYS HA H 4.366 0.02 1 904 84 140 LYS HB2 H 1.686 0.02 2 905 84 140 LYS HB3 H 1.686 0.02 2 906 84 140 LYS HG2 H 0.866 0.02 2 907 84 140 LYS HG3 H 0.866 0.02 2 908 84 140 LYS HD2 H 1.536 0.02 2 909 84 140 LYS HD3 H 1.536 0.02 2 910 84 140 LYS HE2 H 3.026 0.02 2 911 84 140 LYS HE3 H 3.026 0.02 2 912 84 140 LYS CA C 54.517 0.2 1 913 84 140 LYS CB C 33.667 0.2 1 914 84 140 LYS N N 128.626 0.2 1 915 85 141 LEU H H 5.906 0.02 1 916 85 141 LEU HA H 3.946 0.02 1 917 85 141 LEU HB2 H 1.566 0.02 2 918 85 141 LEU HB3 H 1.566 0.02 2 919 85 141 LEU HG H 1.326 0.02 1 920 85 141 LEU HD1 H 0.276 0.02 2 921 85 141 LEU HD2 H 0.046 0.02 2 922 85 141 LEU CA C 55.057 0.2 1 923 85 141 LEU CB C 42.297 0.2 1 924 85 141 LEU CG C 27.717 0.2 1 925 85 141 LEU CD1 C 24.677 0.2 2 926 85 141 LEU CD2 C 25.767 0.2 2 927 85 141 LEU N N 117.366 0.2 1 928 86 142 GLN H H 8.136 0.02 1 929 86 142 GLN HA H 4.016 0.02 1 930 86 142 GLN HB2 H 1.786 0.02 2 931 86 142 GLN HB3 H 1.926 0.02 2 932 86 142 GLN HG2 H 2.336 0.02 2 933 86 142 GLN HG3 H 2.126 0.02 2 934 86 142 GLN CA C 53.147 0.2 1 935 86 142 GLN CB C 31.047 0.2 1 936 86 142 GLN N N 118.466 0.2 1 937 88 144 LYS H H 8.456 0.02 1 938 88 144 LYS HA H 5.186 0.02 1 939 88 144 LYS HB2 H 1.886 0.02 4 940 88 144 LYS HB3 H 1.656 0.02 4 941 88 144 LYS HG2 H 1.366 0.02 2 942 88 144 LYS HG3 H 1.366 0.02 2 943 88 144 LYS HD2 H 1.646 0.02 4 944 88 144 LYS HD3 H 1.646 0.02 4 945 88 144 LYS HE2 H 2.756 0.02 2 946 88 144 LYS HE3 H 2.756 0.02 2 947 88 144 LYS CA C 54.157 0.2 1 948 88 144 LYS CB C 36.867 0.2 1 949 88 144 LYS CG C 24.667 0.2 1 950 88 144 LYS CD C 29.487 0.2 1 951 88 144 LYS CE C 41.877 0.2 1 952 88 144 LYS N N 118.036 0.2 1 953 89 145 TRP H H 9.746 0.02 1 954 89 145 TRP HA H 4.696 0.02 1 955 89 145 TRP HB2 H 3.006 0.02 2 956 89 145 TRP HB3 H 3.006 0.02 2 957 89 145 TRP CA C 57.277 0.2 1 958 89 145 TRP CB C 29.827 0.2 1 959 89 145 TRP N N 123.946 0.2 1 960 90 146 ASN H H 8.996 0.02 1 961 90 146 ASN HA H 4.086 0.02 1 962 90 146 ASN HB2 H 2.746 0.02 2 963 90 146 ASN HB3 H 2.696 0.02 2 964 90 146 ASN CA C 52.917 0.2 1 965 90 146 ASN CB C 38.657 0.2 1 966 90 146 ASN N N 128.266 0.2 1 967 92 148 HIS H H 7.456 0.02 1 968 92 148 HIS HA H 4.906 0.02 1 969 92 148 HIS HB2 H 2.726 0.02 2 970 92 148 HIS HB3 H 2.866 0.02 2 971 92 148 HIS CA C 56.997 0.2 1 972 92 148 HIS CB C 32.317 0.2 1 973 92 148 HIS N N 114.476 0.2 1 974 93 149 ASP H H 8.246 0.02 1 975 93 149 ASP HA H 4.856 0.02 1 976 93 149 ASP HB2 H 2.636 0.02 2 977 93 149 ASP HB3 H 2.726 0.02 2 978 93 149 ASP CA C 55.547 0.2 1 979 93 149 ASP CB C 43.367 0.2 1 980 93 149 ASP N N 120.826 0.2 1 981 94 150 GLU H H 8.666 0.02 1 982 94 150 GLU HA H 4.536 0.02 1 983 94 150 GLU HB2 H 2.176 0.02 2 984 94 150 GLU HB3 H 2.056 0.02 2 985 94 150 GLU HG2 H 2.516 0.02 2 986 94 150 GLU HG3 H 2.196 0.02 2 987 94 150 GLU CA C 57.807 0.2 1 988 94 150 GLU CG C 38.377 0.2 1 989 94 150 GLU N N 116.556 0.2 1 990 95 151 VAL H H 8.726 0.02 1 991 95 151 VAL HA H 4.896 0.02 1 992 95 151 VAL HB H 2.166 0.02 1 993 95 151 VAL HG1 H 0.706 0.02 2 994 95 151 VAL HG2 H 0.276 0.02 2 995 95 151 VAL CA C 58.757 0.2 1 996 95 151 VAL CB C 36.857 0.2 1 997 95 151 VAL CG1 C 22.917 0.2 2 998 95 151 VAL CG2 C 18.617 0.2 2 999 95 151 VAL N N 110.836 0.2 1 1000 96 152 GLN H H 8.746 0.02 1 1001 96 152 GLN HA H 5.236 0.02 1 1002 96 152 GLN HB2 H 2.206 0.02 2 1003 96 152 GLN HB3 H 2.206 0.02 2 1004 96 152 GLN CA C 53.567 0.2 1 1005 96 152 GLN CB C 32.187 0.2 1 1006 96 152 GLN N N 116.366 0.2 1 1007 97 153 MET H H 8.896 0.02 1 1008 97 153 MET HA H 4.666 0.02 1 1009 97 153 MET HB2 H 1.726 0.02 2 1010 97 153 MET HB3 H 1.726 0.02 2 1011 97 153 MET HG2 H 2.106 0.02 2 1012 97 153 MET HG3 H 2.106 0.02 2 1013 97 153 MET HE H 1.166 0.02 1 1014 97 153 MET CA C 53.917 0.2 1 1015 97 153 MET CB C 31.767 0.2 1 1016 97 153 MET CG C 35.907 0.2 1 1017 97 153 MET CE C 19.347 0.2 1 1018 97 153 MET N N 120.876 0.2 1 1019 98 154 ILE H H 8.336 0.02 1 1020 98 154 ILE HA H 4.836 0.02 1 1021 98 154 ILE HB H 1.726 0.02 1 1022 98 154 ILE HG12 H 1.356 0.02 2 1023 98 154 ILE HG13 H 1.356 0.02 2 1024 98 154 ILE HG2 H 0.746 0.02 1 1025 98 154 ILE HD1 H 0.586 0.02 1 1026 98 154 ILE CA C 61.567 0.2 1 1027 98 154 ILE CB C 35.767 0.2 1 1028 98 154 ILE CG1 C 31.047 0.2 1 1029 98 154 ILE CG2 C 20.527 0.2 1 1030 98 154 ILE CD1 C 17.067 0.2 1 1031 98 154 ILE N N 129.676 0.2 1 1032 99 155 VAL H H 8.696 0.02 1 1033 99 155 VAL HA H 3.816 0.02 1 1034 99 155 VAL HB H 1.716 0.02 1 1035 99 155 VAL HG1 H 0.526 0.02 2 1036 99 155 VAL HG2 H -0.174 0.02 2 1037 99 155 VAL CA C 64.017 0.2 1 1038 99 155 VAL CB C 32.047 0.2 1 1039 99 155 VAL CG1 C 20.427 0.2 2 1040 99 155 VAL CG2 C 21.037 0.2 2 1041 99 155 VAL N N 124.076 0.2 1 1042 100 156 VAL H H 7.626 0.02 1 1043 100 156 VAL HA H 4.056 0.02 1 1044 100 156 VAL HB H 1.316 0.02 1 1045 100 156 VAL HG1 H 0.846 0.02 2 1046 100 156 VAL HG2 H 0.716 0.02 2 1047 100 156 VAL CA C 59.367 0.2 1 1048 100 156 VAL CB C 32.817 0.2 1 1049 100 156 VAL CG1 C 22.897 0.2 2 1050 100 156 VAL CG2 C 24.517 0.2 2 1051 100 156 VAL N N 133.706 0.2 1 1052 101 157 GLU H H 7.446 0.02 1 1053 101 157 GLU HA H 4.416 0.02 1 1054 101 157 GLU HB2 H 1.756 0.02 2 1055 101 157 GLU HB3 H 1.566 0.02 2 1056 101 157 GLU HG2 H 2.006 0.02 2 1057 101 157 GLU HG3 H 2.156 0.02 2 1058 101 157 GLU CA C 54.027 0.2 1 1059 101 157 GLU CB C 30.027 0.2 1 1060 101 157 GLU CG C 36.107 0.2 1 1061 101 157 GLU N N 125.146 0.2 1 1062 103 159 GLY H H 8.866 0.02 1 1063 103 159 GLY HA2 H 3.936 0.02 2 1064 103 159 GLY HA3 H 3.616 0.02 2 1065 103 159 GLY CA C 45.867 0.2 1 1066 103 159 GLY N N 111.726 0.2 1 1067 104 160 LYS H H 7.506 0.02 1 1068 104 160 LYS HA H 4.426 0.02 1 1069 104 160 LYS HB2 H 1.756 0.02 2 1070 104 160 LYS HB3 H 1.756 0.02 2 1071 104 160 LYS HG2 H 1.136 0.02 2 1072 104 160 LYS HG3 H 1.136 0.02 2 1073 104 160 LYS HD2 H 1.456 0.02 2 1074 104 160 LYS HD3 H 1.456 0.02 2 1075 104 160 LYS HE2 H 2.836 0.02 2 1076 104 160 LYS HE3 H 2.836 0.02 2 1077 104 160 LYS CA C 53.507 0.2 1 1078 104 160 LYS CB C 36.127 0.2 1 1079 104 160 LYS CG C 24.647 0.2 1 1080 104 160 LYS N N 118.056 0.2 1 1081 105 161 ASN H H 8.536 0.02 1 1082 105 161 ASN HA H 4.436 0.02 1 1083 105 161 ASN HB2 H 2.536 0.02 2 1084 105 161 ASN HB3 H 2.746 0.02 2 1085 105 161 ASN CA C 53.277 0.2 1 1086 105 161 ASN CB C 42.477 0.2 1 1087 105 161 ASN N N 119.606 0.2 1 1088 106 162 VAL H H 8.576 0.02 1 1089 106 162 VAL HA H 3.916 0.02 1 1090 106 162 VAL HB H 1.756 0.02 1 1091 106 162 VAL HG1 H 0.846 0.02 2 1092 106 162 VAL HG2 H 0.626 0.02 2 1093 106 162 VAL CA C 63.877 0.2 1 1094 106 162 VAL CB C 32.107 0.2 1 1095 106 162 VAL CG1 C 23.687 0.2 2 1096 106 162 VAL CG2 C 22.417 0.2 2 1097 106 162 VAL N N 124.226 0.2 1 1098 107 163 LYS H H 7.416 0.02 1 1099 107 163 LYS HA H 4.546 0.02 1 1100 107 163 LYS HB2 H 1.736 0.02 2 1101 107 163 LYS HB3 H 1.736 0.02 2 1102 107 163 LYS HG2 H 1.246 0.02 2 1103 107 163 LYS HG3 H 1.246 0.02 2 1104 107 163 LYS HD2 H 1.616 0.02 2 1105 107 163 LYS HD3 H 1.616 0.02 2 1106 107 163 LYS HE2 H 2.776 0.02 2 1107 107 163 LYS HE3 H 2.776 0.02 2 1108 107 163 LYS CA C 54.707 0.2 1 1109 107 163 LYS CB C 29.857 0.2 1 1110 107 163 LYS CG C 27.387 0.2 1 1111 107 163 LYS CD C 29.527 0.2 1 1112 107 163 LYS N N 123.056 0.2 1 1113 108 164 ASN H H 8.516 0.02 1 1114 108 164 ASN HA H 4.836 0.02 1 1115 108 164 ASN HB2 H 2.266 0.02 2 1116 108 164 ASN HB3 H 1.956 0.02 2 1117 108 164 ASN CA C 51.757 0.2 1 1118 108 164 ASN CB C 42.267 0.2 1 1119 108 164 ASN N N 121.786 0.2 1 1120 109 165 VAL H H 8.356 0.02 1 1121 109 165 VAL HA H 4.426 0.02 1 1122 109 165 VAL HB H 1.706 0.02 1 1123 109 165 VAL HG1 H 0.746 0.02 2 1124 109 165 VAL HG2 H 0.886 0.02 2 1125 109 165 VAL CA C 60.527 0.2 1 1126 109 165 VAL CB C 35.337 0.2 1 1127 109 165 VAL CG1 C 21.937 0.2 2 1128 109 165 VAL CG2 C 21.937 0.2 2 1129 109 165 VAL N N 115.966 0.2 1 1130 110 166 GLN H H 9.196 0.02 1 1131 110 166 GLN HA H 4.816 0.02 1 1132 110 166 GLN HB2 H 1.516 0.02 2 1133 110 166 GLN HB3 H 1.706 0.02 2 1134 110 166 GLN HG2 H 2.066 0.02 2 1135 110 166 GLN HG3 H 2.186 0.02 2 1136 110 166 GLN CA C 53.977 0.2 1 1137 110 166 GLN CB C 30.017 0.2 1 1138 110 166 GLN CG C 36.137 0.2 1 1139 110 166 GLN N N 127.526 0.2 1 1140 111 167 THR H H 8.776 0.02 1 1141 111 167 THR HA H 4.836 0.02 1 1142 111 167 THR HB H 3.806 0.02 1 1143 111 167 THR HG2 H 0.766 0.02 1 1144 111 167 THR CA C 60.537 0.2 1 1145 111 167 THR CB C 70.277 0.2 1 1146 111 167 THR CG2 C 21.977 0.2 1 1147 111 167 THR N N 117.356 0.2 1 1148 112 168 LYS H H 7.976 0.02 1 1149 112 168 LYS HA H 4.926 0.02 1 1150 112 168 LYS HB2 H 1.936 0.02 4 1151 112 168 LYS HB3 H 1.676 0.02 4 1152 112 168 LYS HG2 H 1.496 0.02 2 1153 112 168 LYS HG3 H 1.316 0.02 2 1154 112 168 LYS HD2 H 1.746 0.02 4 1155 112 168 LYS HD3 H 1.746 0.02 4 1156 112 168 LYS CA C 52.717 0.2 1 1157 112 168 LYS CB C 33.117 0.2 1 1158 112 168 LYS CG C 24.997 0.2 1 1159 112 168 LYS CD C 29.247 0.2 1 1160 112 168 LYS N N 128.506 0.2 1 1161 114 170 GLY H H 8.166 0.02 1 1162 114 170 GLY HA2 H 4.156 0.02 2 1163 114 170 GLY HA3 H 4.156 0.02 2 1164 114 170 GLY CA C 43.987 0.2 1 1165 114 170 GLY N N 109.606 0.2 1 1166 115 171 VAL H H 8.236 0.02 1 1167 115 171 VAL HA H 4.906 0.02 1 1168 115 171 VAL HB H 1.786 0.02 1 1169 115 171 VAL HG1 H 0.866 0.02 2 1170 115 171 VAL HG2 H -0.074 0.02 2 1171 115 171 VAL CA C 60.457 0.2 1 1172 115 171 VAL CB C 35.887 0.2 1 1173 115 171 VAL CG1 C 20.407 0.2 2 1174 115 171 VAL CG2 C 20.627 0.2 2 1175 115 171 VAL N N 114.246 0.2 1 1176 116 172 PHE H H 9.396 0.02 1 1177 116 172 PHE HA H 5.396 0.02 1 1178 116 172 PHE HB2 H 3.046 0.02 2 1179 116 172 PHE HB3 H 3.046 0.02 2 1180 116 172 PHE CA C 51.917 0.2 1 1181 116 172 PHE CB C 38.477 0.2 1 1182 116 172 PHE N N 123.706 0.2 1 1183 117 173 LYS H H 9.076 0.02 1 1184 117 173 LYS HA H 5.266 0.02 1 1185 117 173 LYS HB2 H 2.046 0.02 2 1186 117 173 LYS HB3 H 1.826 0.02 2 1187 117 173 LYS HG2 H 1.576 0.02 2 1188 117 173 LYS HG3 H 1.576 0.02 2 1189 117 173 LYS HD2 H 1.816 0.02 2 1190 117 173 LYS HD3 H 1.816 0.02 2 1191 117 173 LYS HE2 H 2.866 0.02 2 1192 117 173 LYS HE3 H 2.866 0.02 2 1193 117 173 LYS CA C 55.867 0.2 1 1194 117 173 LYS CB C 32.397 0.2 1 1195 117 173 LYS CG C 27.267 0.2 1 1196 117 173 LYS CD C 30.427 0.2 1 1197 117 173 LYS CE C 43.697 0.2 1 1198 117 173 LYS N N 126.206 0.2 1 1199 118 174 THR H H 7.966 0.02 1 1200 118 174 THR HA H 4.486 0.02 1 1201 118 174 THR HB H 3.976 0.02 1 1202 118 174 THR HG2 H 1.216 0.02 1 1203 118 174 THR CA C 59.297 0.2 1 1204 118 174 THR CB C 71.477 0.2 1 1205 118 174 THR CG2 C 21.697 0.2 1 1206 118 174 THR N N 118.886 0.2 1 1207 120 176 GLU H H 7.776 0.02 1 1208 120 176 GLU HA H 4.326 0.02 1 1209 120 176 GLU HB2 H 2.066 0.02 4 1210 120 176 GLU HB3 H 2.066 0.02 4 1211 120 176 GLU HG2 H 2.176 0.02 4 1212 120 176 GLU HG3 H 2.066 0.02 4 1213 120 176 GLU CA C 56.277 0.2 1 1214 120 176 GLU CB C 30.287 0.2 1 1215 120 176 GLU CG C 36.367 0.2 1 1216 120 176 GLU N N 113.146 0.2 1 1217 121 177 GLY H H 7.546 0.02 1 1218 121 177 GLY HA2 H 4.466 0.02 2 1219 121 177 GLY HA3 H 3.836 0.02 2 1220 121 177 GLY CA C 44.637 0.2 1 1221 121 177 GLY N N 108.406 0.2 1 1222 122 178 GLU H H 8.586 0.02 1 1223 122 178 GLU HA H 4.466 0.02 1 1224 122 178 GLU HB2 H 1.876 0.02 2 1225 122 178 GLU HB3 H 1.876 0.02 2 1226 122 178 GLU HG2 H 2.006 0.02 2 1227 122 178 GLU HG3 H 2.176 0.02 2 1228 122 178 GLU CA C 55.937 0.2 1 1229 122 178 GLU CB C 33.027 0.2 1 1230 122 178 GLU CG C 37.367 0.2 1 1231 122 178 GLU N N 120.876 0.2 1 1232 123 179 ILE H H 9.126 0.02 1 1233 123 179 ILE HA H 4.576 0.02 1 1234 123 179 ILE HB H 1.836 0.02 1 1235 123 179 ILE HG12 H 1.186 0.02 2 1236 123 179 ILE HG13 H 1.186 0.02 2 1237 123 179 ILE HG2 H 1.086 0.02 1 1238 123 179 ILE HD1 H 0.866 0.02 1 1239 123 179 ILE CA C 60.227 0.2 1 1240 123 179 ILE CB C 42.867 0.2 1 1241 123 179 ILE CG1 C 28.337 0.2 1 1242 123 179 ILE CG2 C 21.667 0.2 1 1243 123 179 ILE CD1 C 20.587 0.2 1 1244 123 179 ILE N N 122.826 0.2 1 1245 124 180 GLY H H 9.826 0.02 1 1246 124 180 GLY HA2 H 3.116 0.02 2 1247 124 180 GLY HA3 H 3.116 0.02 2 1248 124 180 GLY CA C 46.997 0.2 1 1249 124 180 GLY N N 113.236 0.2 1 1250 125 181 ALA H H 7.406 0.02 1 1251 125 181 ALA HA H 4.386 0.02 1 1252 125 181 ALA HB H 1.236 0.02 1 1253 125 181 ALA CA C 50.687 0.2 1 1254 125 181 ALA CB C 18.107 0.2 1 1255 125 181 ALA N N 123.436 0.2 1 1256 126 182 VAL H H 9.196 0.02 1 1257 126 182 VAL HA H 4.916 0.02 1 1258 126 182 VAL HB H 1.766 0.02 1 1259 126 182 VAL HG1 H 0.326 0.02 2 1260 126 182 VAL HG2 H -0.084 0.02 2 1261 126 182 VAL CA C 57.607 0.2 1 1262 126 182 VAL CB C 32.807 0.2 1 1263 126 182 VAL CG1 C 22.177 0.2 2 1264 126 182 VAL CG2 C 20.137 0.2 2 1265 126 182 VAL N N 112.466 0.2 1 1266 127 183 THR H H 9.306 0.02 1 1267 127 183 THR HA H 4.906 0.02 1 1268 127 183 THR HB H 4.356 0.02 1 1269 127 183 THR HG2 H 1.076 0.02 1 1270 127 183 THR CA C 59.917 0.2 1 1271 127 183 THR CB C 67.637 0.2 1 1272 127 183 THR CG2 C 22.227 0.2 1 1273 127 183 THR N N 123.546 0.2 1 1274 128 184 LEU H H 6.946 0.02 1 1275 128 184 LEU HA H 4.496 0.02 1 1276 128 184 LEU HB2 H 1.616 0.02 2 1277 128 184 LEU HB3 H 1.616 0.02 2 1278 128 184 LEU HG H 1.316 0.02 1 1279 128 184 LEU HD1 H 0.726 0.02 2 1280 128 184 LEU HD2 H 0.906 0.02 2 1281 128 184 LEU CA C 53.297 0.2 1 1282 128 184 LEU CB C 44.527 0.2 1 1283 128 184 LEU CD1 C 24.147 0.2 2 1284 128 184 LEU CD2 C 26.577 0.2 2 1285 128 184 LEU N N 121.536 0.2 1 1286 129 185 ASP H H 8.746 0.02 1 1287 129 185 ASP HA H 4.496 0.02 1 1288 129 185 ASP HB2 H 2.816 0.02 2 1289 129 185 ASP HB3 H 2.616 0.02 2 1290 129 185 ASP CA C 53.897 0.2 1 1291 129 185 ASP CB C 41.837 0.2 1 1292 129 185 ASP N N 127.836 0.2 1 1293 130 186 TYR H H 7.286 0.02 1 1294 130 186 TYR HA H 4.686 0.02 1 1295 130 186 TYR HB2 H 2.796 0.02 2 1296 130 186 TYR HB3 H 2.796 0.02 2 1297 130 186 TYR CA C 56.507 0.2 1 1298 130 186 TYR CB C 42.647 0.2 1 1299 130 186 TYR N N 121.666 0.2 1 1300 134 190 THR H H 8.296 0.02 1 1301 134 190 THR HA H 4.296 0.02 1 1302 134 190 THR HB H 3.846 0.02 1 1303 134 190 THR HG2 H 0.746 0.02 1 1304 134 190 THR CA C 62.587 0.2 1 1305 134 190 THR CB C 69.267 0.2 1 1306 134 190 THR CG2 C 22.817 0.2 1 1307 134 190 THR N N 115.206 0.2 1 1308 135 191 SER H H 8.376 0.02 1 1309 135 191 SER HA H 4.306 0.02 1 1310 135 191 SER HB2 H 3.776 0.02 2 1311 135 191 SER HB3 H 3.776 0.02 2 1312 135 191 SER CA C 61.607 0.2 1 1313 135 191 SER CB C 65.477 0.2 1 1314 135 191 SER N N 118.176 0.2 1 1315 136 192 GLY H H 10.106 0.02 1 1316 136 192 GLY HA2 H 5.156 0.02 2 1317 136 192 GLY HA3 H 5.156 0.02 2 1318 136 192 GLY CA C 44.607 0.2 1 1319 136 192 GLY N N 112.286 0.2 1 1320 137 193 SER H H 7.876 0.02 1 1321 137 193 SER HA H 4.236 0.02 1 1322 137 193 SER HB2 H 3.876 0.02 2 1323 137 193 SER HB3 H 3.876 0.02 2 1324 137 193 SER CA C 59.347 0.2 1 1325 137 193 SER CB C 63.277 0.2 1 1326 137 193 SER N N 116.106 0.2 1 1327 139 195 ILE H H 8.556 0.02 1 1328 139 195 ILE HA H 4.896 0.02 1 1329 139 195 ILE HB H 1.786 0.02 1 1330 139 195 ILE HG12 H 1.556 0.02 2 1331 139 195 ILE HG13 H 1.556 0.02 2 1332 139 195 ILE HG2 H 0.786 0.02 1 1333 139 195 ILE HD1 H 0.626 0.02 1 1334 139 195 ILE CA C 58.977 0.2 1 1335 139 195 ILE CB C 36.597 0.2 1 1336 139 195 ILE CG1 C 29.177 0.2 1 1337 139 195 ILE CG2 C 21.147 0.2 1 1338 139 195 ILE CD1 C 13.537 0.2 1 1339 139 195 ILE N N 120.806 0.2 1 1340 140 196 VAL H H 9.726 0.02 1 1341 140 196 VAL HA H 5.506 0.02 1 1342 140 196 VAL HB H 2.016 0.02 1 1343 140 196 VAL HG1 H 0.866 0.02 2 1344 140 196 VAL HG2 H 0.606 0.02 2 1345 140 196 VAL CA C 58.727 0.2 1 1346 140 196 VAL CB C 36.237 0.2 1 1347 140 196 VAL CG1 C 18.887 0.2 2 1348 140 196 VAL CG2 C 21.767 0.2 2 1349 140 196 VAL N N 120.806 0.2 1 1350 141 197 ASP H H 8.366 0.02 1 1351 141 197 ASP HA H 5.076 0.02 1 1352 141 197 ASP HB2 H 2.566 0.02 2 1353 141 197 ASP HB3 H 2.586 0.02 2 1354 141 197 ASP CA C 51.517 0.2 1 1355 141 197 ASP CB C 42.997 0.2 1 1356 141 197 ASP N N 119.786 0.2 1 1357 142 198 LYS H H 7.686 0.02 1 1358 142 198 LYS HA H 5.076 0.02 1 1359 142 198 LYS HB2 H 0.756 0.02 2 1360 142 198 LYS HB3 H 0.756 0.02 2 1361 142 198 LYS HG2 H 0.486 0.02 2 1362 142 198 LYS HG3 H 0.486 0.02 2 1363 142 198 LYS HD2 H 1.146 0.02 2 1364 142 198 LYS HD3 H 1.146 0.02 2 1365 142 198 LYS HE2 H 2.646 0.02 2 1366 142 198 LYS HE3 H 2.646 0.02 2 1367 142 198 LYS CA C 57.667 0.2 1 1368 142 198 LYS CB C 31.267 0.2 1 1369 142 198 LYS CG C 24.207 0.2 1 1370 142 198 LYS CD C 29.247 0.2 1 1371 142 198 LYS N N 115.406 0.2 1 1372 143 199 ASN H H 7.746 0.02 1 1373 143 199 ASN HA H 4.436 0.02 1 1374 143 199 ASN HB2 H 2.606 0.02 2 1375 143 199 ASN HB3 H 2.776 0.02 2 1376 143 199 ASN CA C 53.027 0.2 1 1377 143 199 ASN CB C 38.867 0.2 1 1378 143 199 ASN N N 117.116 0.2 1 1379 144 200 GLY H H 8.756 0.02 1 1380 144 200 GLY HA2 H 4.056 0.02 2 1381 144 200 GLY HA3 H 3.166 0.02 2 1382 144 200 GLY CA C 44.907 0.2 1 1383 144 200 GLY N N 109.716 0.2 1 1384 145 201 ASP H H 7.776 0.02 1 1385 145 201 ASP HA H 4.436 0.02 1 1386 145 201 ASP HB2 H 2.406 0.02 2 1387 145 201 ASP HB3 H 2.776 0.02 2 1388 145 201 ASP CA C 54.107 0.2 1 1389 145 201 ASP CB C 41.937 0.2 1 1390 145 201 ASP N N 118.876 0.2 1 1391 146 202 VAL H H 8.556 0.02 1 1392 146 202 VAL HA H 4.196 0.02 1 1393 146 202 VAL HB H 1.786 0.02 1 1394 146 202 VAL HG1 H 0.886 0.02 2 1395 146 202 VAL HG2 H 0.976 0.02 2 1396 146 202 VAL CA C 63.147 0.2 1 1397 146 202 VAL CB C 32.137 0.2 1 1398 146 202 VAL CG1 C 22.477 0.2 2 1399 146 202 VAL CG2 C 22.457 0.2 2 1400 146 202 VAL N N 119.836 0.2 1 1401 147 203 ILE H H 8.926 0.02 1 1402 147 203 ILE HA H 4.186 0.02 1 1403 147 203 ILE HB H 1.976 0.02 1 1404 147 203 ILE HG12 H 1.636 0.02 2 1405 147 203 ILE HG13 H 1.636 0.02 2 1406 147 203 ILE HG2 H 0.896 0.02 1 1407 147 203 ILE HD1 H 0.646 0.02 1 1408 147 203 ILE CA C 60.547 0.2 1 1409 147 203 ILE CB C 42.847 0.2 1 1410 147 203 ILE CG1 C 27.097 0.2 1 1411 147 203 ILE CG2 C 21.667 0.2 1 1412 147 203 ILE CD1 C 18.887 0.2 1 1413 147 203 ILE N N 121.276 0.2 1 1414 148 204 GLY H H 7.476 0.02 1 1415 148 204 GLY HA2 H 3.776 0.02 2 1416 148 204 GLY HA3 H 3.776 0.02 2 1417 148 204 GLY CA C 45.057 0.2 1 1418 148 204 GLY N N 105.816 0.2 1 1419 149 205 LEU H H 9.356 0.02 1 1420 149 205 LEU HA H 5.106 0.02 1 1421 149 205 LEU HB2 H 1.746 0.02 2 1422 149 205 LEU HB3 H 1.746 0.02 2 1423 149 205 LEU HG H 1.146 0.02 1 1424 149 205 LEU HD1 H 0.776 0.02 2 1425 149 205 LEU HD2 H 0.596 0.02 2 1426 149 205 LEU CA C 53.087 0.2 1 1427 149 205 LEU CB C 41.237 0.2 1 1428 149 205 LEU CG C 29.267 0.2 1 1429 149 205 LEU CD1 C 22.977 0.2 2 1430 149 205 LEU CD2 C 22.917 0.2 2 1431 149 205 LEU N N 118.416 0.2 1 1432 150 206 TYR H H 9.006 0.02 1 1433 150 206 TYR HA H 4.386 0.02 1 1434 150 206 TYR HB2 H 3.006 0.02 2 1435 150 206 TYR HB3 H 3.006 0.02 2 1436 150 206 TYR CA C 58.407 0.2 1 1437 150 206 TYR CB C 42.417 0.2 1 1438 150 206 TYR N N 119.186 0.2 1 1439 152 208 ASN H H 6.866 0.02 1 1440 152 208 ASN HA H 3.926 0.02 1 1441 152 208 ASN HB2 H 2.646 0.02 2 1442 152 208 ASN HB3 H 2.476 0.02 2 1443 152 208 ASN CA C 55.057 0.2 1 1444 152 208 ASN CB C 41.567 0.2 1 1445 152 208 ASN N N 118.276 0.2 1 1446 153 209 GLY H H 8.506 0.02 1 1447 153 209 GLY HA2 H 4.586 0.02 2 1448 153 209 GLY HA3 H 4.076 0.02 2 1449 153 209 GLY CA C 46.397 0.2 1 1450 153 209 GLY N N 114.296 0.2 1 1451 154 210 VAL H H 8.246 0.02 1 1452 154 210 VAL HA H 4.586 0.02 1 1453 154 210 VAL HB H 1.596 0.02 1 1454 154 210 VAL HG1 H 0.426 0.02 2 1455 154 210 VAL HG2 H 0.356 0.02 2 1456 154 210 VAL CA C 58.967 0.2 1 1457 154 210 VAL CB C 36.187 0.2 1 1458 154 210 VAL CG1 C 19.647 0.2 2 1459 154 210 VAL CG2 C 21.977 0.2 2 1460 154 210 VAL N N 116.466 0.2 1 1461 155 211 ILE H H 7.836 0.02 1 1462 155 211 ILE HA H 4.266 0.02 1 1463 155 211 ILE HB H 1.676 0.02 1 1464 155 211 ILE HG12 H 1.216 0.02 2 1465 155 211 ILE HG13 H 1.216 0.02 2 1466 155 211 ILE HG2 H 0.896 0.02 1 1467 155 211 ILE HD1 H 0.446 0.02 1 1468 155 211 ILE CA C 59.617 0.2 1 1469 155 211 ILE CB C 37.947 0.2 1 1470 155 211 ILE CG1 C 28.217 0.2 1 1471 155 211 ILE CG2 C 20.887 0.2 1 1472 155 211 ILE CD1 C 18.407 0.2 1 1473 155 211 ILE N N 121.456 0.2 1 1474 156 212 MET H H 8.756 0.02 1 1475 156 212 MET HA H 4.296 0.02 1 1476 156 212 MET HB2 H 2.126 0.02 2 1477 156 212 MET HB3 H 2.126 0.02 2 1478 156 212 MET HG2 H 2.426 0.02 2 1479 156 212 MET HG3 H 2.176 0.02 2 1480 156 212 MET HE H 1.186 0.02 1 1481 156 212 MET CA C 53.667 0.2 1 1482 156 212 MET CB C 36.067 0.2 1 1483 156 212 MET CG C 32.817 0.2 1 1484 156 212 MET CE C 19.267 0.2 1 1485 156 212 MET N N 126.176 0.2 1 1486 158 214 ASN H H 7.536 0.02 1 1487 158 214 ASN HA H 4.476 0.02 1 1488 158 214 ASN HB2 H 2.706 0.02 2 1489 158 214 ASN HB3 H 2.646 0.02 2 1490 158 214 ASN CA C 52.497 0.2 1 1491 158 214 ASN CB C 41.967 0.2 1 1492 158 214 ASN N N 111.926 0.2 1 1493 159 215 GLY H H 8.556 0.02 1 1494 159 215 GLY HA2 H 3.436 0.02 2 1495 159 215 GLY HA3 H 3.706 0.02 2 1496 159 215 GLY CA C 45.007 0.2 1 1497 159 215 GLY N N 109.426 0.2 1 1498 160 216 SER H H 7.646 0.02 1 1499 160 216 SER HA H 4.236 0.02 1 1500 160 216 SER HB2 H 3.716 0.02 2 1501 160 216 SER HB3 H 3.716 0.02 2 1502 160 216 SER CA C 59.047 0.2 1 1503 160 216 SER CB C 63.867 0.2 1 1504 160 216 SER N N 116.646 0.2 1 1505 161 217 TYR H H 7.856 0.02 1 1506 161 217 TYR HA H 4.996 0.02 1 1507 161 217 TYR HB2 H 2.666 0.02 2 1508 161 217 TYR HB3 H 2.666 0.02 2 1509 161 217 TYR CA C 57.347 0.2 1 1510 161 217 TYR CB C 42.077 0.2 1 1511 161 217 TYR N N 122.936 0.2 1 1512 162 218 ILE H H 7.576 0.02 1 1513 162 218 ILE HA H 4.266 0.02 1 1514 162 218 ILE HB H 1.306 0.02 1 1515 162 218 ILE HG12 H 1.176 0.02 2 1516 162 218 ILE HG13 H 1.176 0.02 2 1517 162 218 ILE HG2 H 0.556 0.02 1 1518 162 218 ILE HD1 H 0.326 0.02 1 1519 162 218 ILE CA C 59.527 0.2 1 1520 162 218 ILE CB C 41.187 0.2 1 1521 162 218 ILE CG1 C 28.207 0.2 1 1522 162 218 ILE CG2 C 19.637 0.2 1 1523 162 218 ILE CD1 C 18.127 0.2 1 1524 162 218 ILE N N 124.676 0.2 1 1525 163 219 SER H H 8.086 0.02 1 1526 163 219 SER HA H 4.256 0.02 1 1527 163 219 SER HB2 H 3.626 0.02 2 1528 163 219 SER HB3 H 3.626 0.02 2 1529 163 219 SER CA C 55.527 0.2 1 1530 163 219 SER CB C 64.787 0.2 1 1531 163 219 SER N N 115.836 0.2 1 1532 164 220 ALA H H 8.806 0.02 1 1533 164 220 ALA HA H 3.916 0.02 1 1534 164 220 ALA HB H 1.286 0.02 1 1535 164 220 ALA CA C 53.527 0.2 1 1536 164 220 ALA CB C 19.167 0.2 1 1537 164 220 ALA N N 129.466 0.2 1 1538 165 221 ILE H H 7.936 0.02 1 1539 165 221 ILE HA H 3.786 0.02 1 1540 165 221 ILE HB H 1.586 0.02 1 1541 165 221 ILE HG12 H 1.206 0.02 2 1542 165 221 ILE HG13 H 1.206 0.02 2 1543 165 221 ILE HG2 H 0.636 0.02 1 1544 165 221 ILE HD1 H 0.196 0.02 1 1545 165 221 ILE CA C 62.317 0.2 1 1546 165 221 ILE CB C 37.697 0.2 1 1547 165 221 ILE CG1 C 27.167 0.2 1 1548 165 221 ILE CG2 C 19.627 0.2 1 1549 165 221 ILE CD1 C 16.337 0.2 1 1550 165 221 ILE N N 121.386 0.2 1 1551 166 222 VAL H H 9.006 0.02 1 1552 166 222 VAL HA H 3.886 0.02 1 1553 166 222 VAL HB H 2.206 0.02 1 1554 166 222 VAL HG1 H 1.186 0.02 2 1555 166 222 VAL HG2 H 0.976 0.02 2 1556 166 222 VAL CA C 65.197 0.2 1 1557 166 222 VAL CB C 32.067 0.2 1 1558 166 222 VAL CG1 C 21.827 0.2 2 1559 166 222 VAL CG2 C 21.907 0.2 2 1560 166 222 VAL N N 131.006 0.2 1 1561 167 223 GLN H H 8.506 0.02 1 1562 167 223 GLN HA H 5.356 0.02 1 1563 167 223 GLN HB2 H 1.916 0.02 2 1564 167 223 GLN HB3 H 1.776 0.02 2 1565 167 223 GLN HG2 H 2.516 0.02 2 1566 167 223 GLN HG3 H 2.586 0.02 2 1567 167 223 GLN CA C 53.817 0.2 1 1568 167 223 GLN CB C 33.247 0.2 1 1569 167 223 GLN CG C 33.287 0.2 1 1570 167 223 GLN N N 127.426 0.2 1 1571 168 224 GLY H H 8.806 0.02 1 1572 168 224 GLY HA2 H 4.256 0.02 2 1573 168 224 GLY HA3 H 2.976 0.02 2 1574 168 224 GLY CA C 44.147 0.2 1 1575 168 224 GLY N N 112.756 0.2 1 1576 169 225 GLU H H 7.826 0.02 1 1577 169 225 GLU HA H 4.216 0.02 1 1578 169 225 GLU HB2 H 1.876 0.02 2 1579 169 225 GLU HB3 H 1.626 0.02 2 1580 169 225 GLU HG2 H 2.136 0.02 2 1581 169 225 GLU HG3 H 2.136 0.02 2 1582 169 225 GLU CA C 55.507 0.2 1 1583 169 225 GLU CB C 30.987 0.2 1 1584 169 225 GLU CG C 36.107 0.2 1 1585 169 225 GLU N N 117.676 0.2 1 1586 170 226 ARG H H 8.336 0.02 1 1587 170 226 ARG HA H 4.056 0.02 1 1588 170 226 ARG HB2 H 1.606 0.02 2 1589 170 226 ARG HB3 H 1.606 0.02 2 1590 170 226 ARG HG2 H 1.436 0.02 2 1591 170 226 ARG HG3 H 1.436 0.02 2 1592 170 226 ARG HD2 H 2.956 0.02 2 1593 170 226 ARG HD3 H 2.956 0.02 2 1594 170 226 ARG CA C 56.937 0.2 1 1595 170 226 ARG CB C 33.137 0.2 1 1596 170 226 ARG CG C 28.367 0.2 1 1597 170 226 ARG N N 122.986 0.2 1 1598 171 227 MET H H 8.696 0.02 1 1599 171 227 MET HA H 4.376 0.02 1 1600 171 227 MET HB2 H 2.066 0.02 2 1601 171 227 MET HB3 H 2.066 0.02 2 1602 171 227 MET HG2 H 2.246 0.02 2 1603 171 227 MET HG3 H 2.246 0.02 2 1604 171 227 MET CA C 54.927 0.2 1 1605 171 227 MET CB C 35.767 0.2 1 1606 171 227 MET CG C 36.297 0.2 1 1607 171 227 MET N N 127.686 0.2 1 1608 172 228 GLU H H 8.286 0.02 1 1609 172 228 GLU HA H 4.266 0.02 1 1610 172 228 GLU HB2 H 1.936 0.02 2 1611 172 228 GLU HB3 H 1.676 0.02 2 1612 172 228 GLU HG2 H 2.366 0.02 2 1613 172 228 GLU HG3 H 2.106 0.02 2 1614 172 228 GLU CA C 55.157 0.2 1 1615 172 228 GLU CB C 31.077 0.2 1 1616 172 228 GLU CG C 35.857 0.2 1 1617 172 228 GLU N N 120.856 0.2 1 1618 173 229 GLU H H 8.546 0.02 1 1619 173 229 GLU HA H 4.386 0.02 1 1620 173 229 GLU HB2 H 1.936 0.02 2 1621 173 229 GLU HB3 H 1.746 0.02 2 1622 173 229 GLU HG2 H 2.186 0.02 2 1623 173 229 GLU HG3 H 2.126 0.02 2 1624 173 229 GLU CA C 54.697 0.2 1 1625 173 229 GLU CB C 29.767 0.2 1 1626 173 229 GLU CG C 36.167 0.2 1 1627 173 229 GLU N N 123.136 0.2 1 1628 175 231 ALA H H 8.296 0.02 1 1629 175 231 ALA HA H 4.446 0.02 1 1630 175 231 ALA HB H 1.226 0.02 1 1631 175 231 ALA CA C 50.377 0.2 1 1632 175 231 ALA CB C 18.127 0.2 1 1633 175 231 ALA N N 125.616 0.2 1 1634 177 233 ALA H H 8.326 0.02 1 1635 177 233 ALA HA H 4.186 0.02 1 1636 177 233 ALA HB H 1.276 0.02 1 1637 177 233 ALA CA C 52.727 0.2 1 1638 177 233 ALA CB C 19.337 0.2 1 1639 177 233 ALA N N 124.436 0.2 1 1640 178 234 GLY H H 8.296 0.02 1 1641 178 234 GLY HA2 H 3.786 0.02 2 1642 178 234 GLY HA3 H 3.786 0.02 2 1643 178 234 GLY CA C 45.257 0.2 1 1644 178 234 GLY N N 108.316 0.2 1 1645 179 235 PHE H H 7.926 0.02 1 1646 179 235 PHE HA H 4.836 0.02 1 1647 179 235 PHE HB2 H 2.916 0.02 2 1648 179 235 PHE HB3 H 2.916 0.02 2 1649 179 235 PHE CA C 57.577 0.2 1 1650 179 235 PHE CB C 39.947 0.2 1 1651 179 235 PHE N N 119.736 0.2 1 1652 180 236 GLU H H 8.236 0.02 1 1653 180 236 GLU HA H 4.436 0.02 1 1654 180 236 GLU HB2 H 1.906 0.02 2 1655 180 236 GLU HB3 H 1.736 0.02 2 1656 180 236 GLU HG2 H 2.126 0.02 2 1657 180 236 GLU HG3 H 2.186 0.02 2 1658 180 236 GLU CA C 54.407 0.2 1 1659 180 236 GLU CB C 29.977 0.2 1 1660 180 236 GLU CG C 36.127 0.2 1 1661 180 236 GLU N N 124.606 0.2 1 1662 182 238 GLU H H 8.546 0.02 1 1663 182 238 GLU HA H 4.036 0.02 1 1664 182 238 GLU HB2 H 1.896 0.02 2 1665 182 238 GLU HB3 H 2.166 0.02 2 1666 182 238 GLU HG2 H 2.186 0.02 2 1667 182 238 GLU HG3 H 2.186 0.02 2 1668 182 238 GLU CA C 57.617 0.2 1 1669 182 238 GLU CB C 29.977 0.2 1 1670 182 238 GLU CG C 37.907 0.2 1 1671 182 238 GLU N N 120.186 0.2 1 1672 183 239 MET H H 8.166 0.02 1 1673 183 239 MET HA H 4.286 0.02 1 1674 183 239 MET HB2 H 1.946 0.02 2 1675 183 239 MET HB3 H 1.946 0.02 2 1676 183 239 MET HG2 H 2.436 0.02 2 1677 183 239 MET HG3 H 2.436 0.02 2 1678 183 239 MET CA C 56.117 0.2 1 1679 183 239 MET CB C 32.537 0.2 1 1680 183 239 MET CG C 32.557 0.2 1 1681 183 239 MET N N 119.846 0.2 1 1682 184 240 LEU H H 7.906 0.02 1 1683 184 240 LEU HA H 4.686 0.02 1 1684 184 240 LEU HB2 H 1.526 0.02 2 1685 184 240 LEU HB3 H 1.526 0.02 2 1686 184 240 LEU HG H 1.466 0.02 1 1687 184 240 LEU HD1 H 0.756 0.02 2 1688 184 240 LEU HD2 H 0.386 0.02 2 1689 184 240 LEU CA C 55.407 0.2 1 1690 184 240 LEU CB C 42.307 0.2 1 1691 184 240 LEU CG C 27.117 0.2 1 1692 184 240 LEU CD1 C 23.487 0.2 2 1693 184 240 LEU CD2 C 23.487 0.2 2 1694 184 240 LEU N N 121.736 0.2 1 1695 185 241 ARG H H 7.916 0.02 1 1696 185 241 ARG HA H 4.216 0.02 1 1697 185 241 ARG HB2 H 1.676 0.02 2 1698 185 241 ARG HB3 H 1.736 0.02 2 1699 185 241 ARG HG2 H 1.496 0.02 2 1700 185 241 ARG HG3 H 1.536 0.02 2 1701 185 241 ARG HD2 H 3.136 0.02 2 1702 185 241 ARG HD3 H 3.136 0.02 2 1703 185 241 ARG CA C 56.107 0.2 1 1704 185 241 ARG CB C 30.947 0.2 1 1705 185 241 ARG CG C 27.297 0.2 1 1706 185 241 ARG CD C 43.497 0.2 1 1707 185 241 ARG N N 121.256 0.2 1 1708 186 242 LYS H H 8.166 0.02 1 1709 186 242 LYS HA H 4.216 0.02 1 1710 186 242 LYS HB2 H 1.646 0.02 2 1711 186 242 LYS HB3 H 1.736 0.02 2 1712 186 242 LYS HG2 H 1.346 0.02 2 1713 186 242 LYS HG3 H 1.316 0.02 2 1714 186 242 LYS HD2 H 1.596 0.02 2 1715 186 242 LYS HD3 H 1.596 0.02 2 1716 186 242 LYS HE2 H 2.816 0.02 2 1717 186 242 LYS HE3 H 2.816 0.02 2 1718 186 242 LYS CA C 56.357 0.2 1 1719 186 242 LYS CB C 33.177 0.2 1 1720 186 242 LYS CG C 24.737 0.2 1 1721 186 242 LYS CD C 29.147 0.2 1 1722 186 242 LYS CE C 40.047 0.2 1 1723 186 242 LYS N N 123.486 0.2 1 1724 187 243 LYS H H 7.886 0.02 1 1725 187 243 LYS HA H 4.696 0.02 1 1726 187 243 LYS HB2 H 1.606 0.02 2 1727 187 243 LYS HB3 H 1.706 0.02 2 1728 187 243 LYS HG2 H 1.306 0.02 2 1729 187 243 LYS HG3 H 1.306 0.02 2 1730 187 243 LYS HD2 H 1.556 0.02 2 1731 187 243 LYS HD3 H 1.556 0.02 2 1732 187 243 LYS HE2 H 2.806 0.02 2 1733 187 243 LYS HE3 H 2.806 0.02 2 1734 187 243 LYS CA C 57.837 0.2 1 1735 187 243 LYS CB C 33.847 0.2 1 1736 187 243 LYS CG C 24.837 0.2 1 1737 187 243 LYS CD C 29.277 0.2 1 1738 187 243 LYS CE C 40.187 0.2 1 1739 187 243 LYS N N 128.316 0.2 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 57 '58,59,60' '157,158,159' '197,198,199,200' '247,248,249,250' '491,492,493' '504,505,506' '600,601,602,603' '646,647,648' '690,691,692,693' '736,737,738,739' '821,822,823,824' '833,834,835,836' '863,864,865' '939,940,943,944' '1150,1151,1154,1155' '1209,1210,1211,1212' stop_ save_