data_27577 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Resonance assignments for Ras-related C3 botulinum toxin substrate 1 bound to GDP and Mg2+ ; _BMRB_accession_number 27577 _BMRB_flat_file_name bmr27577.str _Entry_type original _Submission_date 2018-08-13 _Accession_date 2018-08-13 _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 Toyama Yuki . . 2 Kontani Kenji . . 3 Katada Toshiaki . . 4 Shimada Ichio . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 232 "13C chemical shifts" 540 "15N chemical shifts" 153 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-03-22 update BMRB 'update entry citation' 2019-03-14 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 36206 'Rac1 in the low-affinity state for Mg2+' 5511 '21 kDa GTPase Rac1 complexed to GDP and Mg2+' stop_ _Original_release_date 2018-08-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Conformational landscape alternations promote oncogenic activities of Ras-related C3 botulinum toxin substrate 1 as revealed by NMR ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Toyama Yuki . . 2 Kontani Kenji . . 3 Katada Toshiaki . . 4 Shimada Ichio . . stop_ _Journal_abbreviation 'Sci. Adv.' _Journal_volume 5 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8945 _Page_last 8945 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Rac1-Mg-GDP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Rac1 $Ras-related_C3_botulinum_toxin_substrate_1 Mg $entity_MG GDP $entity_GDP 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_Ras-related_C3_botulinum_toxin_substrate_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ras-related_C3_botulinum_toxin_substrate_1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 192 _Mol_residue_sequence ; GPLGSPEFMQAIKCVVVGDG AVGKTCLLISYTTNAFPGEY IPTVFDNYSANVMVDGKPVN LGLWDTAGQEDYDRLRPLSY PQTDVFLICFSLVSPASFEN VRAKWYPEVRHHCPNTPIIL VGTKLDLRDDKDTIEKLKEK KLTPITYPQGLAMAKEIGAV KYLECSALTQRGLKTVFDEA IRAVLCPPPVKK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -8 GLY 2 -7 PRO 3 -6 LEU 4 -5 GLY 5 -4 SER 6 -3 PRO 7 -2 GLU 8 -1 PHE 9 1 MET 10 2 GLN 11 3 ALA 12 4 ILE 13 5 LYS 14 6 CYS 15 7 VAL 16 8 VAL 17 9 VAL 18 10 GLY 19 11 ASP 20 12 GLY 21 13 ALA 22 14 VAL 23 15 GLY 24 16 LYS 25 17 THR 26 18 CYS 27 19 LEU 28 20 LEU 29 21 ILE 30 22 SER 31 23 TYR 32 24 THR 33 25 THR 34 26 ASN 35 27 ALA 36 28 PHE 37 29 PRO 38 30 GLY 39 31 GLU 40 32 TYR 41 33 ILE 42 34 PRO 43 35 THR 44 36 VAL 45 37 PHE 46 38 ASP 47 39 ASN 48 40 TYR 49 41 SER 50 42 ALA 51 43 ASN 52 44 VAL 53 45 MET 54 46 VAL 55 47 ASP 56 48 GLY 57 49 LYS 58 50 PRO 59 51 VAL 60 52 ASN 61 53 LEU 62 54 GLY 63 55 LEU 64 56 TRP 65 57 ASP 66 58 THR 67 59 ALA 68 60 GLY 69 61 GLN 70 62 GLU 71 63 ASP 72 64 TYR 73 65 ASP 74 66 ARG 75 67 LEU 76 68 ARG 77 69 PRO 78 70 LEU 79 71 SER 80 72 TYR 81 73 PRO 82 74 GLN 83 75 THR 84 76 ASP 85 77 VAL 86 78 PHE 87 79 LEU 88 80 ILE 89 81 CYS 90 82 PHE 91 83 SER 92 84 LEU 93 85 VAL 94 86 SER 95 87 PRO 96 88 ALA 97 89 SER 98 90 PHE 99 91 GLU 100 92 ASN 101 93 VAL 102 94 ARG 103 95 ALA 104 96 LYS 105 97 TRP 106 98 TYR 107 99 PRO 108 100 GLU 109 101 VAL 110 102 ARG 111 103 HIS 112 104 HIS 113 105 CYS 114 106 PRO 115 107 ASN 116 108 THR 117 109 PRO 118 110 ILE 119 111 ILE 120 112 LEU 121 113 VAL 122 114 GLY 123 115 THR 124 116 LYS 125 117 LEU 126 118 ASP 127 119 LEU 128 120 ARG 129 121 ASP 130 122 ASP 131 123 LYS 132 124 ASP 133 125 THR 134 126 ILE 135 127 GLU 136 128 LYS 137 129 LEU 138 130 LYS 139 131 GLU 140 132 LYS 141 133 LYS 142 134 LEU 143 135 THR 144 136 PRO 145 137 ILE 146 138 THR 147 139 TYR 148 140 PRO 149 141 GLN 150 142 GLY 151 143 LEU 152 144 ALA 153 145 MET 154 146 ALA 155 147 LYS 156 148 GLU 157 149 ILE 158 150 GLY 159 151 ALA 160 152 VAL 161 153 LYS 162 154 TYR 163 155 LEU 164 156 GLU 165 157 CYS 166 158 SER 167 159 ALA 168 160 LEU 169 161 THR 170 162 GLN 171 163 ARG 172 164 GLY 173 165 LEU 174 166 LYS 175 167 THR 176 168 VAL 177 169 PHE 178 170 ASP 179 171 GLU 180 172 ALA 181 173 ILE 182 174 ARG 183 175 ALA 184 176 VAL 185 177 LEU 186 178 CYS 187 179 PRO 188 180 PRO 189 181 PRO 190 182 VAL 191 183 LYS 192 184 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 UNP P63000 . . . . . . stop_ save_ ############# # Ligands # ############# save_MG _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_MG (MAGNESIUM ION)" _BMRB_code MG _PDB_code MG _Molecular_mass 24.305 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons MG MG MG . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_GDP _Saveframe_category ligand _Mol_type "non-polymer (RNA LINKING)" _Name_common "entity_GDP (GUANOSINE-5'-DIPHOSPHATE)" _BMRB_code GDP _PDB_code GDP _Molecular_mass 443.201 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons PB PB P . 0 . ? O1B O1B O . 0 . ? O2B O2B O . 0 . ? O3B O3B O . 0 . ? O3A O3A O . 0 . ? PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? HOB2 HOB2 H . 0 . ? HOB3 HOB3 H . 0 . ? HOA2 HOA2 H . 0 . ? H5' H5' H . 0 . ? H5'' H5'' H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H1' H1' H . 0 . ? H8 H8 H . 0 . ? HN1 HN1 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB PB O1B ? ? SING PB O2B ? ? SING PB O3B ? ? SING PB O3A ? ? SING O2B HOB2 ? ? SING O3B HOB3 ? ? SING O3A PA ? ? DOUB PA O1A ? ? SING PA O2A ? ? SING PA O5' ? ? SING O2A HOA2 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5' ? ? SING C5' H5'' ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' O2' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C1' N9 ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? DOUB C8 N7 ? ? SING C8 H8 ? ? SING N7 C5 ? ? SING C5 C6 ? ? DOUB C5 C4 ? ? DOUB C6 O6 ? ? SING C6 N1 ? ? SING N1 C2 ? ? SING N1 HN1 ? ? SING C2 N2 ? ? DOUB C2 N3 ? ? SING N2 HN21 ? ? SING N2 HN22 ? ? SING N3 C4 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Ras-related_C3_botulinum_toxin_substrate_1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Ras-related_C3_botulinum_toxin_substrate_1 'recombinant technology' . Escherichia coli BL21(DE3)RP+ pGEX6p-1 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 $Ras-related_C3_botulinum_toxin_substrate_1 0.5 mM '{U-2H 13C, 15N, Iled1-[13CH3], Leu, Val-[13CH3, 12C2H3]}' $entity_GDP 0.5 mM 'natural abundance' $entity_MG 5 mM 'natural abundance' DTT 5 mM 'natural abundance' HEPES 20 mM 'natural abundance' DSS 0.1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HMCMCBCACO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HMCMCBCACO' _Sample_label $sample_1 save_ save_3D_HMCMCBCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HMCMCBCA' _Sample_label $sample_1 save_ save_3D_HMCMCBCANH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HMCMCBCANH' _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 . mM pH 7.0 . pH pressure 1 . atm temperature 313 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(COCA)CB' '3D HN(CO)CA' '3D HMCMCBCACO' '3D HMCMCBCA' '3D HMCMCBCANH' 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 Rac1 _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 6 PRO C C 176.879 0.4 1 2 -3 6 PRO CA C 63.305 1.3 1 3 -3 6 PRO CB C 31.019 1.6 1 4 -2 7 GLU H H 8.361 0.03 1 5 -2 7 GLU C C 176.075 0.4 1 6 -2 7 GLU CA C 56.433 1.3 1 7 -2 7 GLU CB C 29.36 1.6 1 8 -2 7 GLU N N 119.901 0.27 1 9 -1 8 PHE H H 7.941 0.03 1 10 -1 8 PHE C C 173.709 0.4 1 11 -1 8 PHE CA C 57.103 1.3 1 12 -1 8 PHE CB C 38.922 1.6 1 13 -1 8 PHE N N 119.555 0.27 1 14 1 9 MET H H 7.991 0.03 1 15 1 9 MET C C 175.003 0.4 1 16 1 9 MET CA C 55.034 1.3 1 17 1 9 MET CB C 32.912 1.6 1 18 1 9 MET N N 121.83 0.27 1 19 2 10 GLN H H 8.178 0.03 1 20 2 10 GLN C C 174.107 0.4 1 21 2 10 GLN CA C 55.572 1.3 1 22 2 10 GLN CB C 29.185 1.6 1 23 2 10 GLN N N 123.003 0.27 1 24 3 11 ALA H H 8.493 0.03 1 25 3 11 ALA C C 177.013 0.4 1 26 3 11 ALA CA C 50.926 1.3 1 27 3 11 ALA CB C 19.42 1.6 1 28 3 11 ALA N N 127.908 0.27 1 29 4 12 ILE H H 8.54 0.03 1 30 4 12 ILE HD1 H 0.8 0.03 1 31 4 12 ILE C C 174.015 0.4 1 32 4 12 ILE CA C 59.504 1.3 1 33 4 12 ILE CB C 40.894 1.6 1 34 4 12 ILE CD1 C 14.306 0.2 1 35 4 12 ILE N N 121.97 0.27 1 36 5 13 LYS H H 10.611 0.03 1 37 5 13 LYS C C 174.514 0.4 1 38 5 13 LYS CA C 55.741 1.3 1 39 5 13 LYS CB C 32.274 1.6 1 40 5 13 LYS N N 131.607 0.27 1 41 6 14 CYS H H 9.373 0.03 1 42 6 14 CYS C C 172.533 0.4 1 43 6 14 CYS CA C 55.676 1.3 1 44 6 14 CYS CB C 28.51 1.6 1 45 6 14 CYS N N 130.988 0.27 1 46 7 15 VAL H H 7.518 0.03 1 47 7 15 VAL HG1 H 0.998 0.03 2 48 7 15 VAL HG2 H 0.659 0.03 2 49 7 15 VAL C C 173.996 0.4 1 50 7 15 VAL CA C 60.623 1.3 1 51 7 15 VAL CB C 32.671 1.6 1 52 7 15 VAL CG1 C 21.921 0.2 1 53 7 15 VAL CG2 C 23.144 0.2 1 54 7 15 VAL N N 128.735 0.27 1 55 8 16 VAL H H 8.425 0.03 1 56 8 16 VAL HG1 H 0.881 0.03 2 57 8 16 VAL HG2 H 1.016 0.03 2 58 8 16 VAL C C 174.684 0.4 1 59 8 16 VAL CA C 60.783 1.3 1 60 8 16 VAL CB C 32.022 1.6 1 61 8 16 VAL CG1 C 22.471 0.2 1 62 8 16 VAL CG2 C 21.876 0.2 1 63 8 16 VAL N N 126.738 0.27 1 64 9 17 VAL H H 8.845 0.03 1 65 9 17 VAL HG1 H 1.065 0.03 2 66 9 17 VAL HG2 H 0.735 0.03 2 67 9 17 VAL C C 173.563 0.4 1 68 9 17 VAL CA C 58.393 1.3 1 69 9 17 VAL CB C 34.627 1.6 1 70 9 17 VAL CG1 C 21.381 0.2 1 71 9 17 VAL CG2 C 20.512 0.2 1 72 9 17 VAL N N 117.811 0.27 1 73 10 18 GLY H H 6.4 0.03 1 74 10 18 GLY C C 172.704 0.4 1 75 10 18 GLY CA C 42.655 1.3 1 76 10 18 GLY N N 106.643 0.27 1 77 11 19 ASP H H 8.44 0.03 1 78 11 19 ASP C C 177.793 0.4 1 79 11 19 ASP CA C 55.569 1.3 1 80 11 19 ASP CB C 40.633 1.6 1 81 11 19 ASP N N 119.688 0.27 1 82 12 20 GLY H H 8.88 0.03 1 83 12 20 GLY C C 174.133 0.4 1 84 12 20 GLY CA C 46.767 1.3 1 85 12 20 GLY N N 105.453 0.27 1 86 13 21 ALA H H 10.609 0.03 1 87 13 21 ALA CA C 53.555 1.3 1 88 13 21 ALA CB C 15.631 1.6 1 89 13 21 ALA N N 123.588 0.27 1 90 14 22 VAL HG1 H 1.028 0.03 2 91 14 22 VAL C C 174.107 0.4 1 92 14 22 VAL CA C 63.167 1.3 1 93 14 22 VAL CB C 30.714 1.6 1 94 14 22 VAL CG1 C 22.17 0.2 1 95 15 23 GLY H H 8.757 0.03 1 96 15 23 GLY C C 176.173 0.4 1 97 15 23 GLY CA C 44.375 1.3 1 98 15 23 GLY N N 109.51 0.27 1 99 16 24 LYS H H 10.387 0.03 1 100 16 24 LYS C C 176.923 0.4 1 101 16 24 LYS CA C 60.348 1.3 1 102 16 24 LYS CB C 29.031 1.6 1 103 16 24 LYS N N 126.058 0.27 1 104 17 25 THR H H 9.055 0.03 1 105 17 25 THR C C 177.717 0.4 1 106 17 25 THR N N 118.64 0.27 1 107 18 26 CYS H H 9.693 0.03 1 108 18 26 CYS C C 176.99 0.4 1 109 18 26 CYS CA C 65.391 1.3 1 110 18 26 CYS CB C 27.233 1.6 1 111 18 26 CYS N N 119.62 0.27 1 112 19 27 LEU H H 8.13 0.03 1 113 19 27 LEU HD1 H 0.783 0.03 2 114 19 27 LEU HD2 H 0.696 0.03 2 115 19 27 LEU C C 177.615 0.4 1 116 19 27 LEU CA C 59.028 1.3 1 117 19 27 LEU CB C 41.19 1.6 1 118 19 27 LEU CD1 C 26.651 0.2 1 119 19 27 LEU CD2 C 26.345 0.2 1 120 19 27 LEU N N 122.309 0.27 1 121 20 28 LEU H H 7.297 0.03 1 122 20 28 LEU HD1 H 0.867 0.03 2 123 20 28 LEU HD2 H 0.859 0.03 2 124 20 28 LEU C C 180.472 0.4 1 125 20 28 LEU CA C 57.328 1.3 1 126 20 28 LEU CB C 40.526 1.6 1 127 20 28 LEU CD1 C 25.185 0.2 1 128 20 28 LEU CD2 C 24.195 0.2 1 129 20 28 LEU N N 116.954 0.27 1 130 21 29 ILE H H 8.644 0.03 1 131 21 29 ILE HD1 H 0.59 0.03 1 132 21 29 ILE C C 179.498 0.4 1 133 21 29 ILE CA C 65.453 1.3 1 134 21 29 ILE CB C 37.774 1.6 1 135 21 29 ILE CD1 C 13.942 0.2 1 136 21 29 ILE N N 121.088 0.27 1 137 22 30 SER H H 8.87 0.03 1 138 22 30 SER C C 177.325 0.4 1 139 22 30 SER CA C 61.175 1.3 1 140 22 30 SER CB C 63.059 1.6 1 141 22 30 SER N N 118.57 0.27 1 142 23 31 TYR H H 7.86 0.03 1 143 23 31 TYR C C 177.04 0.4 1 144 23 31 TYR CA C 60.483 1.3 1 145 23 31 TYR CB C 38.745 1.6 1 146 23 31 TYR N N 117.729 0.27 1 147 24 32 THR H H 7.635 0.03 1 148 24 32 THR C C 176.779 0.4 1 149 24 32 THR CA C 63.945 1.3 1 150 24 32 THR CB C 69.395 1.6 1 151 24 32 THR N N 105.674 0.27 1 152 25 33 THR H H 8.099 0.03 1 153 25 33 THR C C 175.335 0.4 1 154 25 33 THR CA C 62.009 1.3 1 155 25 33 THR CB C 71.311 1.6 1 156 25 33 THR N N 110.139 0.27 1 157 26 34 ASN H H 7.592 0.03 1 158 26 34 ASN C C 173.138 0.4 1 159 26 34 ASN CA C 54.972 1.3 1 160 26 34 ASN CB C 37.529 1.6 1 161 26 34 ASN N N 116.214 0.27 1 162 27 35 ALA H H 7.689 0.03 1 163 27 35 ALA C C 174.423 0.4 1 164 27 35 ALA CA C 51.169 1.3 1 165 27 35 ALA CB C 20.405 1.6 1 166 27 35 ALA N N 120.328 0.27 1 167 28 36 PHE H H 8.338 0.03 1 168 28 36 PHE CA C 54.872 1.3 1 169 28 36 PHE CB C 39.364 1.6 1 170 28 36 PHE N N 123.152 0.27 1 171 29 37 PRO C C 175.39 0.4 1 172 29 37 PRO CA C 62.789 1.3 1 173 29 37 PRO CB C 30.495 1.6 1 174 30 38 GLY H H 7.295 0.03 1 175 30 38 GLY C C 173.942 0.4 1 176 30 38 GLY CA C 44.767 1.3 1 177 30 38 GLY N N 107.707 0.27 1 178 31 39 GLU H H 8.168 0.03 1 179 31 39 GLU C C 175.966 0.4 1 180 31 39 GLU CA C 56.949 1.3 1 181 31 39 GLU CB C 29.68 1.6 1 182 31 39 GLU N N 119.952 0.27 1 183 32 40 TYR H H 7.802 0.03 1 184 32 40 TYR C C 173.844 0.4 1 185 32 40 TYR CA C 57.092 1.3 1 186 32 40 TYR CB C 37.662 1.6 1 187 32 40 TYR N N 119.359 0.27 1 188 33 41 ILE H H 7.706 0.03 1 189 33 41 ILE HD1 H 0.678 0.03 1 190 33 41 ILE CA C 57.559 1.3 1 191 33 41 ILE CB C 39.075 1.6 1 192 33 41 ILE CD1 C 14.073 0.2 1 193 33 41 ILE N N 125.559 0.27 1 194 36 44 VAL HG1 H 0.677 0.03 2 195 36 44 VAL HG2 H 0.671 0.03 2 196 36 44 VAL CG1 C 21.425 0.2 1 197 36 44 VAL CG2 C 19.798 0.2 1 198 41 49 SER C C 172.434 0.4 1 199 41 49 SER CA C 56.609 1.3 1 200 41 49 SER CB C 64.554 1.6 1 201 42 50 ALA H H 8.904 0.03 1 202 42 50 ALA C C 175.119 0.4 1 203 42 50 ALA CA C 50.576 1.3 1 204 42 50 ALA CB C 21.196 1.6 1 205 42 50 ALA N N 125.897 0.27 1 206 43 51 ASN H H 8.531 0.03 1 207 43 51 ASN C C 174.715 0.4 1 208 43 51 ASN CA C 52.385 1.3 1 209 43 51 ASN CB C 38.546 1.6 1 210 43 51 ASN N N 121.218 0.27 1 211 44 52 VAL H H 8.947 0.03 1 212 44 52 VAL HG1 H 0.817 0.03 2 213 44 52 VAL HG2 H 0.865 0.03 2 214 44 52 VAL C C 174.088 0.4 1 215 44 52 VAL CA C 60.009 1.3 1 216 44 52 VAL CB C 35.007 1.6 1 217 44 52 VAL CG1 C 21.203 0.2 1 218 44 52 VAL CG2 C 20.973 0.2 1 219 44 52 VAL N N 122.751 0.27 1 220 45 53 MET H H 8.292 0.03 1 221 45 53 MET C C 176.144 0.4 1 222 45 53 MET CA C 53.698 1.3 1 223 45 53 MET CB C 32.632 1.6 1 224 45 53 MET N N 122.78 0.27 1 225 46 54 VAL H H 8.753 0.03 1 226 46 54 VAL HG1 H 0.804 0.03 2 227 46 54 VAL HG2 H 0.902 0.03 2 228 46 54 VAL C C 175.093 0.4 1 229 46 54 VAL CA C 61.22 1.3 1 230 46 54 VAL CB C 33.503 1.6 1 231 46 54 VAL CG1 C 20.541 0.2 1 232 46 54 VAL CG2 C 21.946 0.2 1 233 46 54 VAL N N 125.738 0.27 1 234 47 55 ASP H H 9.157 0.03 1 235 47 55 ASP C C 176.187 0.4 1 236 47 55 ASP CA C 55.031 1.3 1 237 47 55 ASP CB C 38.689 1.6 1 238 47 55 ASP N N 127.163 0.27 1 239 48 56 GLY H H 8.389 0.03 1 240 48 56 GLY C C 173.651 0.4 1 241 48 56 GLY CA C 44.921 1.3 1 242 48 56 GLY N N 102.084 0.27 1 243 49 57 LYS H H 7.976 0.03 1 244 49 57 LYS CA C 52.27 1.3 1 245 49 57 LYS CB C 32.719 1.6 1 246 49 57 LYS N N 122.098 0.27 1 247 50 58 PRO C C 176.722 0.4 1 248 50 58 PRO CA C 62.266 1.3 1 249 50 58 PRO CB C 31.237 1.6 1 250 51 59 VAL H H 9.036 0.03 1 251 51 59 VAL HG1 H 0.887 0.03 2 252 51 59 VAL HG2 H 0.849 0.03 2 253 51 59 VAL C C 174.165 0.4 1 254 51 59 VAL CA C 60.261 1.3 1 255 51 59 VAL CB C 35.072 1.6 1 256 51 59 VAL CG1 C 21.345 0.2 1 257 51 59 VAL CG2 C 20.112 0.2 1 258 51 59 VAL N N 121.982 0.27 1 259 52 60 ASN H H 8.578 0.03 1 260 52 60 ASN C C 173.276 0.4 1 261 52 60 ASN CA C 52.013 1.3 1 262 52 60 ASN CB C 38.832 1.6 1 263 52 60 ASN N N 123.807 0.27 1 264 53 61 LEU H H 9.156 0.03 1 265 53 61 LEU HD1 H 0.846 0.03 2 266 53 61 LEU HD2 H 0.982 0.03 2 267 53 61 LEU C C 174.141 0.4 1 268 53 61 LEU CA C 53.785 1.3 1 269 53 61 LEU CB C 43.283 1.6 1 270 53 61 LEU CD1 C 23.225 0.2 1 271 53 61 LEU CD2 C 26.52 0.2 1 272 53 61 LEU N N 129.358 0.27 1 273 54 62 GLY H H 9.544 0.03 1 274 54 62 GLY C C 172.749 0.4 1 275 54 62 GLY CA C 44.844 1.3 1 276 54 62 GLY N N 116.52 0.27 1 277 55 63 LEU H H 8.813 0.03 1 278 55 63 LEU HD1 H 0.684 0.03 2 279 55 63 LEU HD2 H 0.863 0.03 2 280 55 63 LEU C C 175.986 0.4 1 281 55 63 LEU CA C 53.638 1.3 1 282 55 63 LEU CB C 43.893 1.6 1 283 55 63 LEU CD1 C 25.259 0.2 1 284 55 63 LEU CD2 C 24.393 0.2 1 285 55 63 LEU N N 125.487 0.27 1 286 56 64 TRP H H 9.079 0.03 1 287 56 64 TRP HE1 H 10.382 0.03 1 288 56 64 TRP CA C 56.677 1.3 1 289 56 64 TRP CB C 29.802 1.6 1 290 56 64 TRP N N 125.51 0.27 1 291 56 64 TRP NE1 N 128.854 0.27 1 292 57 65 ASP CA C 51.545 1.3 1 293 57 65 ASP CB C 42.306 1.6 1 294 58 66 THR H H 8.429 0.03 1 295 58 66 THR CA C 60.249 1.3 1 296 58 66 THR CB C 73.858 1.6 1 297 58 66 THR N N 109.635 0.27 1 298 59 67 ALA H H 8.44 0.03 1 299 59 67 ALA CA C 50.196 1.3 1 300 59 67 ALA CB C 18.33 1.6 1 301 59 67 ALA N N 122.781 0.27 1 302 62 70 GLU C C 178.412 0.4 1 303 62 70 GLU CA C 58.256 1.3 1 304 62 70 GLU CB C 28.448 1.6 1 305 63 71 ASP H H 8.616 0.03 1 306 63 71 ASP C C 177.008 0.4 1 307 63 71 ASP CA C 55.54 1.3 1 308 63 71 ASP CB C 39.079 1.6 1 309 63 71 ASP N N 117.374 0.27 1 310 64 72 TYR H H 8.037 0.03 1 311 64 72 TYR C C 175.026 0.4 1 312 64 72 TYR CA C 58.169 1.3 1 313 64 72 TYR CB C 38.169 1.6 1 314 64 72 TYR N N 117.069 0.27 1 315 65 73 ASP H H 8.024 0.03 1 316 65 73 ASP N N 122.273 0.27 1 317 67 75 LEU HD1 H 0.872 0.03 2 318 67 75 LEU HD2 H 0.862 0.03 2 319 67 75 LEU CD1 C 24.902 0.2 1 320 67 75 LEU CD2 C 23.09 0.2 1 321 69 77 PRO C C 178.33 0.4 1 322 69 77 PRO CA C 63.481 1.3 1 323 69 77 PRO CB C 29.259 1.6 1 324 70 78 LEU H H 7.429 0.03 1 325 70 78 LEU HD1 H 0.981 0.03 2 326 70 78 LEU HD2 H 0.864 0.03 2 327 70 78 LEU C C 178.942 0.4 1 328 70 78 LEU CA C 56.788 1.3 1 329 70 78 LEU CB C 39.44 1.6 1 330 70 78 LEU CD1 C 25.209 0.2 1 331 70 78 LEU CD2 C 22.128 0.2 1 332 70 78 LEU N N 118.455 0.27 1 333 71 79 SER H H 7.844 0.03 1 334 71 79 SER C C 174.347 0.4 1 335 71 79 SER CA C 59.394 1.3 1 336 71 79 SER CB C 63.251 1.6 1 337 71 79 SER N N 111.819 0.27 1 338 72 80 TYR H H 7.3 0.03 1 339 72 80 TYR CA C 56.162 1.3 1 340 72 80 TYR CB C 34.575 1.6 1 341 72 80 TYR N N 120.251 0.27 1 342 75 83 THR C C 173.877 0.4 1 343 76 84 ASP H H 8.781 0.03 1 344 76 84 ASP C C 174.783 0.4 1 345 76 84 ASP CA C 56.252 1.3 1 346 76 84 ASP CB C 43.39 1.6 1 347 76 84 ASP N N 124.306 0.27 1 348 77 85 VAL H H 7.436 0.03 1 349 77 85 VAL HG1 H 0.644 0.03 2 350 77 85 VAL HG2 H 0.837 0.03 2 351 77 85 VAL C C 171.365 0.4 1 352 77 85 VAL CA C 60.105 1.3 1 353 77 85 VAL CB C 31.866 1.6 1 354 77 85 VAL CG1 C 17.277 0.2 1 355 77 85 VAL CG2 C 20.165 0.2 1 356 77 85 VAL N N 116.072 0.27 1 357 78 86 PHE H H 8.456 0.03 1 358 78 86 PHE C C 175.874 0.4 1 359 78 86 PHE CA C 56.899 1.3 1 360 78 86 PHE CB C 42.353 1.6 1 361 78 86 PHE N N 122.854 0.27 1 362 79 87 LEU H H 8.832 0.03 1 363 79 87 LEU HD1 H 0.275 0.03 2 364 79 87 LEU HD2 H 0.344 0.03 2 365 79 87 LEU C C 176.432 0.4 1 366 79 87 LEU CA C 53.152 1.3 1 367 79 87 LEU CB C 40.761 1.6 1 368 79 87 LEU CD1 C 25.326 0.2 1 369 79 87 LEU CD2 C 23.329 0.2 1 370 79 87 LEU N N 119.45 0.27 1 371 80 88 ILE H H 8.634 0.03 1 372 80 88 ILE HD1 H 0.819 0.03 1 373 80 88 ILE C C 174.829 0.4 1 374 80 88 ILE CA C 60.803 1.3 1 375 80 88 ILE CB C 37.425 1.6 1 376 80 88 ILE CD1 C 13.425 0.2 1 377 80 88 ILE N N 121.847 0.27 1 378 81 89 CYS H H 8.799 0.03 1 379 81 89 CYS C C 174.064 0.4 1 380 81 89 CYS CA C 56.775 1.3 1 381 81 89 CYS CB C 30.07 1.6 1 382 81 89 CYS N N 123.59 0.27 1 383 82 90 PHE H H 8.884 0.03 1 384 82 90 PHE C C 171.074 0.4 1 385 82 90 PHE CA C 56.213 1.3 1 386 82 90 PHE CB C 39.89 1.6 1 387 82 90 PHE N N 118.246 0.27 1 388 83 91 SER H H 8.245 0.03 1 389 83 91 SER C C 177.124 0.4 1 390 83 91 SER CA C 54.275 1.3 1 391 83 91 SER CB C 63.293 1.6 1 392 83 91 SER N N 113.388 0.27 1 393 84 92 LEU H H 8.878 0.03 1 394 84 92 LEU HD1 H 0.59 0.03 2 395 84 92 LEU HD2 H 1.067 0.03 2 396 84 92 LEU C C 176.69 0.4 1 397 84 92 LEU CA C 57.325 1.3 1 398 84 92 LEU CB C 41.726 1.6 1 399 84 92 LEU CD1 C 25.683 0.2 1 400 84 92 LEU CD2 C 23.256 0.2 1 401 84 92 LEU N N 128.182 0.27 1 402 85 93 VAL H H 7.43 0.03 1 403 85 93 VAL HG1 H 0.624 0.03 2 404 85 93 VAL HG2 H 0.67 0.03 2 405 85 93 VAL C C 173.955 0.4 1 406 85 93 VAL CA C 58.779 1.3 1 407 85 93 VAL CB C 29.494 1.6 1 408 85 93 VAL CG1 C 21.039 0.2 1 409 85 93 VAL CG2 C 18.101 0.2 1 410 85 93 VAL N N 103.209 0.27 1 411 86 94 SER H H 7.742 0.03 1 412 86 94 SER CA C 53.766 1.3 1 413 86 94 SER CB C 62.35 1.6 1 414 86 94 SER N N 112.226 0.27 1 415 88 96 ALA C C 180.138 0.4 1 416 88 96 ALA CA C 55.293 1.3 1 417 88 96 ALA CB C 17.414 1.6 1 418 89 97 SER H H 8.001 0.03 1 419 89 97 SER C C 176.321 0.4 1 420 89 97 SER CA C 60.887 1.3 1 421 89 97 SER CB C 63.48 1.6 1 422 89 97 SER N N 115.122 0.27 1 423 90 98 PHE H H 7.455 0.03 1 424 90 98 PHE C C 177.526 0.4 1 425 90 98 PHE CA C 59.088 1.3 1 426 90 98 PHE CB C 38.784 1.6 1 427 90 98 PHE N N 125.157 0.27 1 428 91 99 GLU H H 8.25 0.03 1 429 91 99 GLU C C 180.227 0.4 1 430 91 99 GLU CA C 58.672 1.3 1 431 91 99 GLU CB C 27.885 1.6 1 432 91 99 GLU N N 119.391 0.27 1 433 92 100 ASN H H 7.945 0.03 1 434 92 100 ASN C C 178.62 0.4 1 435 92 100 ASN CA C 54.183 1.3 1 436 92 100 ASN CB C 37.526 1.6 1 437 92 100 ASN N N 114.661 0.27 1 438 93 101 VAL H H 8.113 0.03 1 439 93 101 VAL HG1 H 0.878 0.03 2 440 93 101 VAL HG2 H 1.291 0.03 2 441 93 101 VAL C C 175.355 0.4 1 442 93 101 VAL CA C 68.23 1.3 1 443 93 101 VAL CB C 30.105 1.6 1 444 93 101 VAL CG1 C 21.613 0.2 1 445 93 101 VAL CG2 C 22.646 0.2 1 446 93 101 VAL N N 124.567 0.27 1 447 94 102 ARG H H 6.426 0.03 1 448 94 102 ARG CA C 57.814 1.3 1 449 94 102 ARG CB C 29.827 1.6 1 450 94 102 ARG N N 115.365 0.27 1 451 95 103 ALA H H 7.839 0.03 1 452 95 103 ALA C C 177.473 0.4 1 453 95 103 ALA CA C 53.841 1.3 1 454 95 103 ALA CB C 18.959 1.6 1 455 95 103 ALA N N 116.953 0.27 1 456 96 104 LYS H H 7.971 0.03 1 457 96 104 LYS C C 177.325 0.4 1 458 96 104 LYS CA C 56.882 1.3 1 459 96 104 LYS CB C 34.519 1.6 1 460 96 104 LYS N N 114.741 0.27 1 461 97 105 TRP H H 7.848 0.03 1 462 97 105 TRP HE1 H 11.444 0.03 1 463 97 105 TRP C C 176.603 0.4 1 464 97 105 TRP CA C 60.227 1.3 1 465 97 105 TRP CB C 30.714 1.6 1 466 97 105 TRP N N 120.132 0.27 1 467 97 105 TRP NE1 N 132.551 0.27 1 468 98 106 TYR H H 9.087 0.03 1 469 98 106 TYR CA C 61.43 1.3 1 470 98 106 TYR CB C 35.635 1.6 1 471 98 106 TYR N N 117.491 0.27 1 472 99 107 PRO C C 179.044 0.4 1 473 99 107 PRO CA C 65.325 1.3 1 474 99 107 PRO CB C 29.358 1.6 1 475 100 108 GLU H H 7.521 0.03 1 476 100 108 GLU C C 178.62 0.4 1 477 100 108 GLU CA C 60.327 1.3 1 478 100 108 GLU CB C 29.438 1.6 1 479 100 108 GLU N N 117.438 0.27 1 480 101 109 VAL H H 8.406 0.03 1 481 101 109 VAL HG1 H -0.077 0.03 2 482 101 109 VAL HG2 H 0.466 0.03 2 483 101 109 VAL C C 178.234 0.4 1 484 101 109 VAL CA C 66.347 1.3 1 485 101 109 VAL CB C 29.822 1.6 1 486 101 109 VAL CG1 C 20.368 0.2 1 487 101 109 VAL CG2 C 21.525 0.2 1 488 101 109 VAL N N 117.022 0.27 1 489 102 110 ARG H H 7.967 0.03 1 490 102 110 ARG C C 177.664 0.4 1 491 102 110 ARG CA C 56.818 1.3 1 492 102 110 ARG CB C 27.849 1.6 1 493 102 110 ARG N N 116.409 0.27 1 494 103 111 HIS H H 7.728 0.03 1 495 103 111 HIS C C 176.432 0.4 1 496 103 111 HIS CA C 58.544 1.3 1 497 103 111 HIS CB C 29.298 1.6 1 498 103 111 HIS N N 117.464 0.27 1 499 104 112 HIS H H 7.063 0.03 1 500 104 112 HIS C C 176.878 0.4 1 501 104 112 HIS CA C 58.837 1.3 1 502 104 112 HIS CB C 33.072 1.6 1 503 104 112 HIS N N 113.757 0.27 1 504 105 113 CYS H H 8.804 0.03 1 505 105 113 CYS CA C 56.148 1.3 1 506 105 113 CYS CB C 28.496 1.6 1 507 105 113 CYS N N 117.784 0.27 1 508 109 117 PRO C C 174.535 0.4 1 509 109 117 PRO CA C 63.137 1.3 1 510 109 117 PRO CB C 32.137 1.6 1 511 110 118 ILE H H 8.566 0.03 1 512 110 118 ILE HD1 H 0.906 0.03 1 513 110 118 ILE C C 175.092 0.4 1 514 110 118 ILE CA C 59.645 1.3 1 515 110 118 ILE CB C 42.551 1.6 1 516 110 118 ILE CD1 C 13.978 0.2 1 517 110 118 ILE N N 118.795 0.27 1 518 111 119 ILE H H 9.019 0.03 1 519 111 119 ILE HD1 H 0.539 0.03 1 520 111 119 ILE C C 174.177 0.4 1 521 111 119 ILE CA C 59.091 1.3 1 522 111 119 ILE CB C 37.712 1.6 1 523 111 119 ILE CD1 C 11.367 0.2 1 524 111 119 ILE N N 126.298 0.27 1 525 112 120 LEU H H 8.326 0.03 1 526 112 120 LEU HD1 H 1.257 0.03 2 527 112 120 LEU HD2 H 0.863 0.03 2 528 112 120 LEU C C 173.415 0.4 1 529 112 120 LEU CA C 53.38 1.3 1 530 112 120 LEU CB C 43.563 1.6 1 531 112 120 LEU CD1 C 25.125 0.2 1 532 112 120 LEU CD2 C 26.965 0.2 1 533 112 120 LEU N N 129.524 0.27 1 534 113 121 VAL H H 9.266 0.03 1 535 113 121 VAL HG1 H 0.436 0.03 2 536 113 121 VAL HG2 H 0.559 0.03 2 537 113 121 VAL C C 174.468 0.4 1 538 113 121 VAL CA C 60.041 1.3 1 539 113 121 VAL CB C 33.925 1.6 1 540 113 121 VAL CG1 C 21.787 0.2 1 541 113 121 VAL CG2 C 22.753 0.2 1 542 113 121 VAL N N 127.917 0.27 1 543 114 122 GLY H H 8.823 0.03 1 544 114 122 GLY C C 173.113 0.4 1 545 114 122 GLY CA C 44.219 1.3 1 546 114 122 GLY N N 113.909 0.27 1 547 115 123 THR H H 9.163 0.03 1 548 115 123 THR C C 175.405 0.4 1 549 115 123 THR CA C 59.95 1.3 1 550 115 123 THR CB C 69.777 1.6 1 551 115 123 THR N N 116.515 0.27 1 552 116 124 LYS H H 9.075 0.03 1 553 116 124 LYS CA C 56.775 1.3 1 554 116 124 LYS CB C 28.088 1.6 1 555 116 124 LYS N N 108.462 0.27 1 556 117 125 LEU H H 8.326 0.03 1 557 117 125 LEU HD1 H 0.78 0.03 2 558 117 125 LEU HD2 H 0.555 0.03 2 559 117 125 LEU C C 177.759 0.4 1 560 117 125 LEU CA C 57.725 1.3 1 561 117 125 LEU CB C 42.026 1.6 1 562 117 125 LEU CD1 C 23.242 0.2 1 563 117 125 LEU CD2 C 25.94 0.2 1 564 117 125 LEU N N 115.92 0.27 1 565 118 126 ASP H H 8.585 0.03 1 566 118 126 ASP CA C 55.298 1.3 1 567 118 126 ASP CB C 39.981 1.6 1 568 118 126 ASP N N 112.279 0.27 1 569 119 127 LEU H H 7.837 0.03 1 570 119 127 LEU HD1 H 0.919 0.03 2 571 119 127 LEU HD2 H 0.748 0.03 2 572 119 127 LEU C C 178.151 0.4 1 573 119 127 LEU CA C 54.945 1.3 1 574 119 127 LEU CB C 41.458 1.6 1 575 119 127 LEU CD1 C 26.107 0.2 1 576 119 127 LEU CD2 C 21.041 0.2 1 577 119 127 LEU N N 116.923 0.27 1 578 120 128 ARG H H 7.18 0.03 1 579 120 128 ARG C C 174.476 0.4 1 580 120 128 ARG CA C 59.924 1.3 1 581 120 128 ARG CB C 29.33 1.6 1 582 120 128 ARG N N 118.453 0.27 1 583 121 129 ASP H H 7.225 0.03 1 584 121 129 ASP C C 175.535 0.4 1 585 121 129 ASP CA C 52.613 1.3 1 586 121 129 ASP CB C 40.795 1.6 1 587 121 129 ASP N N 112.068 0.27 1 588 122 130 ASP H H 7.2 0.03 1 589 122 130 ASP C C 175.17 0.4 1 590 122 130 ASP CA C 53.899 1.3 1 591 122 130 ASP CB C 42.975 1.6 1 592 122 130 ASP N N 121.671 0.27 1 593 123 131 LYS H H 8.721 0.03 1 594 123 131 LYS C C 178.167 0.4 1 595 123 131 LYS CA C 60.034 1.3 1 596 123 131 LYS CB C 31.349 1.6 1 597 123 131 LYS N N 128.995 0.27 1 598 124 132 ASP H H 8.364 0.03 1 599 124 132 ASP C C 178.623 0.4 1 600 124 132 ASP CA C 57.712 1.3 1 601 124 132 ASP CB C 40.179 1.6 1 602 124 132 ASP N N 118.149 0.27 1 603 125 133 THR H H 8.038 0.03 1 604 125 133 THR C C 176.637 0.4 1 605 125 133 THR CA C 67.697 1.3 1 606 125 133 THR N N 118.249 0.27 1 607 126 134 ILE H H 8.453 0.03 1 608 126 134 ILE HD1 H 0.807 0.03 1 609 126 134 ILE C C 179.424 0.4 1 610 126 134 ILE CA C 65.245 1.3 1 611 126 134 ILE CB C 36.843 1.6 1 612 126 134 ILE CD1 C 12.843 0.2 1 613 126 134 ILE N N 121.682 0.27 1 614 127 135 GLU H H 8.381 0.03 1 615 127 135 GLU C C 179.312 0.4 1 616 127 135 GLU CA C 59.227 1.3 1 617 127 135 GLU CB C 28.392 1.6 1 618 127 135 GLU N N 120.315 0.27 1 619 128 136 LYS H H 8.046 0.03 1 620 128 136 LYS C C 180.643 0.4 1 621 128 136 LYS CA C 58.911 1.3 1 622 128 136 LYS CB C 31.15 1.6 1 623 128 136 LYS N N 120.381 0.27 1 624 129 137 LEU H H 8.187 0.03 1 625 129 137 LEU HD1 H 0.7 0.03 2 626 129 137 LEU HD2 H 0.812 0.03 2 627 129 137 LEU C C 179.778 0.4 1 628 129 137 LEU CA C 57.947 1.3 1 629 129 137 LEU CB C 40.553 1.6 1 630 129 137 LEU CD1 C 25.21 0.2 1 631 129 137 LEU CD2 C 22.588 0.2 1 632 129 137 LEU N N 119.934 0.27 1 633 130 138 LYS H H 8.335 0.03 1 634 130 138 LYS C C 180.919 0.4 1 635 130 138 LYS CA C 59.48 1.3 1 636 130 138 LYS CB C 31.287 1.6 1 637 130 138 LYS N N 121.151 0.27 1 638 131 139 GLU H H 7.789 0.03 1 639 131 139 GLU C C 177.66 0.4 1 640 131 139 GLU CA C 58.903 1.3 1 641 131 139 GLU CB C 28.995 1.6 1 642 131 139 GLU N N 120.381 0.27 1 643 132 140 LYS H H 7.309 0.03 1 644 132 140 LYS C C 174.818 0.4 1 645 132 140 LYS CA C 54.707 1.3 1 646 132 140 LYS CB C 31.811 1.6 1 647 132 140 LYS N N 116.756 0.27 1 648 133 141 LYS H H 8.099 0.03 1 649 133 141 LYS C C 175.338 0.4 1 650 133 141 LYS CA C 56.831 1.3 1 651 133 141 LYS CB C 27.747 1.6 1 652 133 141 LYS N N 114.244 0.27 1 653 134 142 LEU H H 7.936 0.03 1 654 134 142 LEU HD1 H 0.917 0.03 2 655 134 142 LEU HD2 H 0.933 0.03 2 656 134 142 LEU C C 176.274 0.4 1 657 134 142 LEU CA C 52.794 1.3 1 658 134 142 LEU CB C 45.262 1.6 1 659 134 142 LEU CD1 C 25.737 0.2 1 660 134 142 LEU CD2 C 22.275 0.2 1 661 134 142 LEU N N 118.092 0.27 1 662 135 143 THR H H 7.774 0.03 1 663 135 143 THR CA C 58.531 1.3 1 664 135 143 THR CB C 70.065 1.6 1 665 135 143 THR N N 112.58 0.27 1 666 136 144 PRO C C 175.205 0.4 1 667 136 144 PRO CA C 62.22 1.3 1 668 136 144 PRO CB C 31.856 1.6 1 669 137 145 ILE H H 8.7 0.03 1 670 137 145 ILE HD1 H 0.428 0.03 1 671 137 145 ILE C C 175.896 0.4 1 672 137 145 ILE CA C 59.55 1.3 1 673 137 145 ILE CB C 35.454 1.6 1 674 137 145 ILE CD1 C 10.471 0.2 1 675 137 145 ILE N N 122.44 0.27 1 676 138 146 THR H H 7.858 0.03 1 677 138 146 THR C C 174.445 0.4 1 678 138 146 THR CA C 60.179 1.3 1 679 138 146 THR CB C 70.695 1.6 1 680 138 146 THR N N 116.517 0.27 1 681 139 147 TYR H H 9.04 0.03 1 682 139 147 TYR CA C 62.44 1.3 1 683 139 147 TYR CB C 35.072 1.6 1 684 139 147 TYR N N 121.253 0.27 1 685 140 148 PRO C C 180.246 0.4 1 686 140 148 PRO CA C 65.53 1.3 1 687 140 148 PRO CB C 30.062 1.6 1 688 141 149 GLN H H 7.217 0.03 1 689 141 149 GLN C C 179.487 0.4 1 690 141 149 GLN CA C 58.558 1.3 1 691 141 149 GLN CB C 28.412 1.6 1 692 141 149 GLN N N 117.273 0.27 1 693 142 150 GLY H H 8.122 0.03 1 694 142 150 GLY C C 174.87 0.4 1 695 142 150 GLY CA C 46.174 1.3 1 696 142 150 GLY N N 110.424 0.27 1 697 143 151 LEU H H 7.851 0.03 1 698 143 151 LEU HD1 H 0.906 0.03 2 699 143 151 LEU HD2 H 0.933 0.03 2 700 143 151 LEU C C 179.505 0.4 1 701 143 151 LEU CA C 57.05 1.3 1 702 143 151 LEU CB C 41.333 1.6 1 703 143 151 LEU CD1 C 24.574 0.2 1 704 143 151 LEU CD2 C 24.297 0.2 1 705 143 151 LEU N N 121.031 0.27 1 706 144 152 ALA H H 7.577 0.03 1 707 144 152 ALA C C 180.942 0.4 1 708 144 152 ALA CA C 54.507 1.3 1 709 144 152 ALA CB C 16.825 1.6 1 710 144 152 ALA N N 120.279 0.27 1 711 145 153 MET H H 7.728 0.03 1 712 145 153 MET C C 177.414 0.4 1 713 145 153 MET CA C 56.474 1.3 1 714 145 153 MET CB C 30.772 1.6 1 715 145 153 MET N N 120.437 0.27 1 716 146 154 ALA H H 8.167 0.03 1 717 146 154 ALA C C 178.986 0.4 1 718 146 154 ALA CA C 54.555 1.3 1 719 146 154 ALA CB C 17.725 1.6 1 720 146 154 ALA N N 120.732 0.27 1 721 147 155 LYS H H 7.789 0.03 1 722 147 155 LYS C C 179.669 0.4 1 723 147 155 LYS CA C 58.503 1.3 1 724 147 155 LYS CB C 31.094 1.6 1 725 147 155 LYS N N 116.98 0.27 1 726 148 156 GLU H H 7.859 0.03 1 727 148 156 GLU C C 178.496 0.4 1 728 148 156 GLU CA C 59.067 1.3 1 729 148 156 GLU CB C 28.586 1.6 1 730 148 156 GLU N N 121.274 0.27 1 731 149 157 ILE H H 7.527 0.03 1 732 149 157 ILE HD1 H 0.57 0.03 1 733 149 157 ILE C C 174.378 0.4 1 734 149 157 ILE CA C 60.278 1.3 1 735 149 157 ILE CB C 36.41 1.6 1 736 149 157 ILE CD1 C 14.756 0.2 1 737 149 157 ILE N N 108.599 0.27 1 738 150 158 GLY H H 7.383 0.03 1 739 150 158 GLY C C 176.252 0.4 1 740 150 158 GLY CA C 46.127 1.3 1 741 150 158 GLY N N 108.58 0.27 1 742 151 159 ALA H H 8.551 0.03 1 743 151 159 ALA C C 177.846 0.4 1 744 151 159 ALA CA C 51.494 1.3 1 745 151 159 ALA CB C 18.308 1.6 1 746 151 159 ALA N N 122.195 0.27 1 747 152 160 VAL H H 9.057 0.03 1 748 152 160 VAL HG1 H 1.081 0.03 2 749 152 160 VAL HG2 H 1.072 0.03 2 750 152 160 VAL C C 176.446 0.4 1 751 152 160 VAL CA C 64.101 1.3 1 752 152 160 VAL CB C 31.588 1.6 1 753 152 160 VAL CG1 C 21.651 0.2 1 754 152 160 VAL CG2 C 21.064 0.2 1 755 152 160 VAL N N 119.148 0.27 1 756 153 161 LYS H H 7.092 0.03 1 757 153 161 LYS C C 173.151 0.4 1 758 153 161 LYS CA C 54.093 1.3 1 759 153 161 LYS CB C 36.685 1.6 1 760 153 161 LYS N N 113.657 0.27 1 761 154 162 TYR H H 8.032 0.03 1 762 154 162 TYR C C 173.446 0.4 1 763 154 162 TYR CA C 55.091 1.3 1 764 154 162 TYR CB C 39.996 1.6 1 765 154 162 TYR N N 121.957 0.27 1 766 155 163 LEU H H 8.365 0.03 1 767 155 163 LEU HD1 H 0.657 0.03 2 768 155 163 LEU HD2 H 0.85 0.03 2 769 155 163 LEU C C 173.353 0.4 1 770 155 163 LEU CA C 52.46 1.3 1 771 155 163 LEU CB C 45.664 1.6 1 772 155 163 LEU CD1 C 27.726 0.2 1 773 155 163 LEU CD2 C 23.556 0.2 1 774 155 163 LEU N N 127.692 0.27 1 775 156 164 GLU H H 7.904 0.03 1 776 156 164 GLU C C 177.512 0.4 1 777 156 164 GLU CA C 53.057 1.3 1 778 156 164 GLU CB C 32.146 1.6 1 779 156 164 GLU N N 115.294 0.27 1 780 157 165 CYS H H 9.042 0.03 1 781 157 165 CYS C C 171.699 0.4 1 782 157 165 CYS CA C 55.874 1.3 1 783 157 165 CYS CB C 31.563 1.6 1 784 157 165 CYS N N 114.747 0.27 1 785 158 166 SER H H 8.379 0.03 1 786 158 166 SER C C 175.941 0.4 1 787 158 166 SER CA C 55.687 1.3 1 788 158 166 SER CB C 64.739 1.6 1 789 158 166 SER N N 111.063 0.27 1 790 159 167 ALA H H 9.319 0.03 1 791 159 167 ALA C C 177.229 0.4 1 792 159 167 ALA CA C 54.152 1.3 1 793 159 167 ALA CB C 18.641 1.6 1 794 159 167 ALA N N 132.62 0.27 1 795 160 168 LEU H H 7.379 0.03 1 796 160 168 LEU HD1 H 0.039 0.03 2 797 160 168 LEU HD2 H 0.51 0.03 2 798 160 168 LEU C C 177.816 0.4 1 799 160 168 LEU CA C 57.436 1.3 1 800 160 168 LEU CB C 42.524 1.6 1 801 160 168 LEU CD1 C 23.275 0.2 1 802 160 168 LEU CD2 C 25.387 0.2 1 803 160 168 LEU N N 118.802 0.27 1 804 161 169 THR H H 8.028 0.03 1 805 161 169 THR C C 176.035 0.4 1 806 161 169 THR CA C 60.943 1.3 1 807 161 169 THR CB C 69.444 1.6 1 808 161 169 THR N N 105.939 0.27 1 809 162 170 GLN H H 7.382 0.03 1 810 162 170 GLN C C 175.539 0.4 1 811 162 170 GLN CA C 58.781 1.3 1 812 162 170 GLN CB C 25.123 1.6 1 813 162 170 GLN N N 113.041 0.27 1 814 163 171 ARG H H 7.837 0.03 1 815 163 171 ARG CA C 57.494 1.3 1 816 163 171 ARG CB C 28.914 1.6 1 817 163 171 ARG N N 123.631 0.27 1 818 164 172 GLY C C 175.07 0.4 1 819 164 172 GLY CA C 45.851 1.3 1 820 165 173 LEU H H 7.482 0.03 1 821 165 173 LEU HD1 H 1.118 0.03 2 822 165 173 LEU HD2 H 1.036 0.03 2 823 165 173 LEU C C 177.24 0.4 1 824 165 173 LEU CA C 58.421 1.3 1 825 165 173 LEU CB C 42.474 1.6 1 826 165 173 LEU CD1 C 25.255 0.2 1 827 165 173 LEU CD2 C 25.852 0.2 1 828 165 173 LEU N N 121.368 0.27 1 829 166 174 LYS H H 8.562 0.03 1 830 166 174 LYS C C 179.168 0.4 1 831 166 174 LYS CA C 60.01 1.3 1 832 166 174 LYS CB C 31.092 1.6 1 833 166 174 LYS N N 116.821 0.27 1 834 167 175 THR H H 7.636 0.03 1 835 167 175 THR C C 174.793 0.4 1 836 167 175 THR CA C 65.948 1.3 1 837 167 175 THR CB C 68.583 1.6 1 838 167 175 THR N N 113.305 0.27 1 839 168 176 VAL H H 7.154 0.03 1 840 168 176 VAL HG1 H -0.153 0.03 2 841 168 176 VAL HG2 H 0.773 0.03 2 842 168 176 VAL C C 175.876 0.4 1 843 168 176 VAL CA C 66.153 1.3 1 844 168 176 VAL CB C 30.42 1.6 1 845 168 176 VAL CG1 C 21.639 0.2 1 846 168 176 VAL CG2 C 22.208 0.2 1 847 168 176 VAL N N 119.304 0.27 1 848 169 177 PHE H H 6.338 0.03 1 849 169 177 PHE C C 177.437 0.4 1 850 169 177 PHE CA C 61.656 1.3 1 851 169 177 PHE CB C 38.224 1.6 1 852 169 177 PHE N N 114.682 0.27 1 853 170 178 ASP H H 8.213 0.03 1 854 170 178 ASP CA C 57.753 1.3 1 855 170 178 ASP CB C 40.037 1.6 1 856 170 178 ASP N N 120.477 0.27 1 857 171 179 GLU H H 8.325 0.03 1 858 171 179 GLU C C 179.58 0.4 1 859 171 179 GLU CA C 57.725 1.3 1 860 171 179 GLU CB C 27.351 1.6 1 861 171 179 GLU N N 116.045 0.27 1 862 172 180 ALA H H 7.93 0.03 1 863 172 180 ALA C C 177.682 0.4 1 864 172 180 ALA CA C 55.137 1.3 1 865 172 180 ALA CB C 16.293 1.6 1 866 172 180 ALA N N 123.882 0.27 1 867 173 181 ILE H H 7.642 0.03 1 868 173 181 ILE HD1 H 0.884 0.03 1 869 173 181 ILE C C 179.29 0.4 1 870 173 181 ILE CA C 65.153 1.3 1 871 173 181 ILE CB C 37.14 1.6 1 872 173 181 ILE CD1 C 14.438 0.2 1 873 173 181 ILE N N 114.327 0.27 1 874 174 182 ARG H H 8.406 0.03 1 875 174 182 ARG C C 177.772 0.4 1 876 174 182 ARG CA C 60.085 1.3 1 877 174 182 ARG CB C 29.157 1.6 1 878 174 182 ARG N N 119.704 0.27 1 879 175 183 ALA H H 7.843 0.03 1 880 175 183 ALA C C 177.593 0.4 1 881 175 183 ALA CA C 53.73 1.3 1 882 175 183 ALA CB C 16.993 1.6 1 883 175 183 ALA N N 118.611 0.27 1 884 176 184 VAL H H 7.234 0.03 1 885 176 184 VAL HG1 H 0.963 0.03 2 886 176 184 VAL HG2 H 0.944 0.03 2 887 176 184 VAL C C 177.392 0.4 1 888 176 184 VAL CA C 63.506 1.3 1 889 176 184 VAL CB C 32.269 1.6 1 890 176 184 VAL CG1 C 21.574 0.2 1 891 176 184 VAL CG2 C 22.251 0.2 1 892 176 184 VAL N N 114.559 0.27 1 893 177 185 LEU H H 8.08 0.03 1 894 177 185 LEU HD1 H 0.755 0.03 2 895 177 185 LEU HD2 H 0.753 0.03 2 896 177 185 LEU C C 177.851 0.4 1 897 177 185 LEU CA C 56.089 1.3 1 898 177 185 LEU CB C 41.628 1.6 1 899 177 185 LEU CD1 C 25.508 0.2 1 900 177 185 LEU CD2 C 22.33 0.2 1 901 177 185 LEU N N 117.691 0.27 1 902 178 186 CYS H H 8.204 0.03 1 903 178 186 CYS CA C 55.935 1.3 1 904 178 186 CYS CB C 26.864 1.6 1 905 178 186 CYS N N 117.955 0.27 1 906 181 189 PRO C C 176.961 0.4 1 907 181 189 PRO CA C 62.44 1.3 1 908 181 189 PRO CB C 30.889 1.6 1 909 182 190 VAL H H 8.034 0.03 1 910 182 190 VAL HG1 H 0.928 0.03 2 911 182 190 VAL HG2 H 0.956 0.03 2 912 182 190 VAL C C 175.945 0.4 1 913 182 190 VAL CA C 62.053 1.3 1 914 182 190 VAL CB C 32.088 1.6 1 915 182 190 VAL CG1 C 20.957 0.2 1 916 182 190 VAL CG2 C 20.461 0.2 1 917 182 190 VAL N N 120.055 0.27 1 918 183 191 LYS H H 8.243 0.03 1 919 183 191 LYS CA C 55.872 1.3 1 920 183 191 LYS CB C 32.097 1.6 1 921 183 191 LYS N N 125.861 0.27 1 922 184 192 LYS H H 7.905 0.03 1 923 184 192 LYS CA C 57.291 1.3 1 924 184 192 LYS CB C 32.702 1.6 1 925 184 192 LYS N N 129.009 0.27 1 stop_ save_