data_30133 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Antibiotic-Resistance Factor ANT(2'')-Ia Reveals Substrate-Regulated Conformation Dynamics ; _BMRB_accession_number 30133 _BMRB_flat_file_name bmr30133.str _Entry_type original _Submission_date 2016-07-06 _Accession_date 2016-07-06 _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 Bacot-Davis V. R. . 2 Berghuis A. M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 868 "13C chemical shifts" 778 "15N chemical shifts" 167 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-07-07 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 30122 "Solution Structure of Antibiotic-Resistance Factor ANT(2'')-Ia Reveals Substrate-Regulated Conformation Dynamics" stop_ _Original_release_date 2016-07-15 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of Antibiotic-Resistance Factor ANT(2'')-Ia Reveals Substrate-Regulated Conformation Dynamics ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bacot-Davis V. R. . 2 Berghuis A. M. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name "2''-aminoglycoside nucleotidyltransferase (E.C.2.7.7.46)" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "2''-aminoglycoside nucleotidyltransferase" _Molecular_mass 20964.516 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 185 _Mol_residue_sequence ; MDTTQVTLIHKILAAADERN LPLWIGGGWAIDARLGRVTR KHDDIDLTFPGERRGELEAI VEMLGGRVMEELDYGFLAEI GDELLDCEPAWWADEAYEIA EAPQGSCPEAAEGVIAGRPV RCNSWEAIIWDYFYYADEVP PVDWPTKHIESYRLACTSLG AEKVEVLRAAFRSRYAALEH HHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ASP 3 3 THR 4 4 THR 5 5 GLN 6 6 VAL 7 7 THR 8 8 LEU 9 9 ILE 10 10 HIS 11 11 LYS 12 12 ILE 13 13 LEU 14 14 ALA 15 15 ALA 16 16 ALA 17 17 ASP 18 18 GLU 19 19 ARG 20 20 ASN 21 21 LEU 22 22 PRO 23 23 LEU 24 24 TRP 25 25 ILE 26 26 GLY 27 27 GLY 28 28 GLY 29 29 TRP 30 30 ALA 31 31 ILE 32 32 ASP 33 33 ALA 34 34 ARG 35 35 LEU 36 36 GLY 37 37 ARG 38 38 VAL 39 39 THR 40 40 ARG 41 41 LYS 42 42 HIS 43 43 ASP 44 44 ASP 45 45 ILE 46 46 ASP 47 47 LEU 48 48 THR 49 49 PHE 50 50 PRO 51 51 GLY 52 52 GLU 53 53 ARG 54 54 ARG 55 55 GLY 56 56 GLU 57 57 LEU 58 58 GLU 59 59 ALA 60 60 ILE 61 61 VAL 62 62 GLU 63 63 MET 64 64 LEU 65 65 GLY 66 66 GLY 67 67 ARG 68 68 VAL 69 69 MET 70 70 GLU 71 71 GLU 72 72 LEU 73 73 ASP 74 74 TYR 75 75 GLY 76 76 PHE 77 77 LEU 78 78 ALA 79 79 GLU 80 80 ILE 81 81 GLY 82 82 ASP 83 83 GLU 84 84 LEU 85 85 LEU 86 86 ASP 87 87 CYS 88 88 GLU 89 89 PRO 90 90 ALA 91 91 TRP 92 92 TRP 93 93 ALA 94 94 ASP 95 95 GLU 96 96 ALA 97 97 TYR 98 98 GLU 99 99 ILE 100 100 ALA 101 101 GLU 102 102 ALA 103 103 PRO 104 104 GLN 105 105 GLY 106 106 SER 107 107 CYS 108 108 PRO 109 109 GLU 110 110 ALA 111 111 ALA 112 112 GLU 113 113 GLY 114 114 VAL 115 115 ILE 116 116 ALA 117 117 GLY 118 118 ARG 119 119 PRO 120 120 VAL 121 121 ARG 122 122 CYS 123 123 ASN 124 124 SER 125 125 TRP 126 126 GLU 127 127 ALA 128 128 ILE 129 129 ILE 130 130 TRP 131 131 ASP 132 132 TYR 133 133 PHE 134 134 TYR 135 135 TYR 136 136 ALA 137 137 ASP 138 138 GLU 139 139 VAL 140 140 PRO 141 141 PRO 142 142 VAL 143 143 ASP 144 144 TRP 145 145 PRO 146 146 THR 147 147 LYS 148 148 HIS 149 149 ILE 150 150 GLU 151 151 SER 152 152 TYR 153 153 ARG 154 154 LEU 155 155 ALA 156 156 CYS 157 157 THR 158 158 SER 159 159 LEU 160 160 GLY 161 161 ALA 162 162 GLU 163 163 LYS 164 164 VAL 165 165 GLU 166 166 VAL 167 167 LEU 168 168 ARG 169 169 ALA 170 170 ALA 171 171 PHE 172 172 ARG 173 173 SER 174 174 ARG 175 175 TYR 176 176 ALA 177 177 ALA 178 178 LEU 179 179 GLU 180 180 HIS 181 181 HIS 182 182 HIS 183 183 HIS 184 184 HIS 185 185 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 enterobacteria 573 Bacteria . Klebsiella pneumoniae aadB stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $entity_1 'recombinant technology' . Escherichia coli BL21 DE3 . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details "0.5 mM [U-100% 13C; U-100% 15N] ANT(2'')-Ia, 90% H2O/10% D2O" loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name PONDEROSA-C/S _Version . loop_ _Vendor _Address _Electronic_address 'Lee W, Kim JH, Westler WM, Markley JL (2011) PONDEROSA. Bioinformatics 27: 1727-1728' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _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_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 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' 10 . mM pH 7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D H(CCO)NH' '3D C(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 3.913 0.000 9 2 1 1 MET HB2 H 1.762 0.275 9 3 1 1 MET HB3 H 1.735 0.266 9 4 1 1 MET HG2 H 1.537 0.604 9 5 1 1 MET HG3 H 1.936 0.881 9 6 1 1 MET HE H 1.955 0.000 9 7 1 1 MET H H 2.238 1.031 9 8 1 1 MET C C 172.899 0.000 9 9 1 1 MET CA C 62.665 0.036 9 10 1 1 MET CB C 30.866 0.029 9 11 1 1 MET CG C 26.795 0.028 9 12 1 1 MET CE C 19.751 0.186 9 13 2 2 ASP H H 6.149 0.507 9 14 2 2 ASP HA H 4.835 0.000 9 15 2 2 ASP HB2 H 3.703 0.472 9 16 2 2 ASP HB3 H 3.468 0.614 9 17 2 2 ASP C C 176.139 0.000 9 18 2 2 ASP CA C 53.056 0.191 9 19 2 2 ASP CB C 47.243 0.093 9 20 2 2 ASP N N 114.930 0.016 9 21 3 3 THR H H 8.954 2.026 9 22 3 3 THR HA H 4.456 0.000 9 23 3 3 THR HB H 3.213 0.000 9 24 3 3 THR HG2 H 1.276 0.017 9 25 3 3 THR C C 175.822 0.000 9 26 3 3 THR CA C 61.662 0.750 9 27 3 3 THR CB C 69.631 0.105 9 28 3 3 THR CG2 C 21.912 0.012 9 29 3 3 THR N N 121.376 0.007 9 30 4 4 THR H H 7.577 1.974 9 31 4 4 THR HA H 4.347 0.000 9 32 4 4 THR HB H 4.034 0.000 9 33 4 4 THR HG2 H 1.150 0.100 9 34 4 4 THR C C 176.648 0.000 9 35 4 4 THR CA C 65.330 0.065 9 36 4 4 THR CB C 69.123 0.068 9 37 4 4 THR CG2 C 21.539 0.432 9 38 4 4 THR N N 118.040 0.000 9 39 5 5 GLN H H 7.960 1.784 9 40 5 5 GLN HA H 4.319 0.000 9 41 5 5 GLN HB2 H 2.124 0.087 9 42 5 5 GLN HB3 H 1.969 0.204 9 43 5 5 GLN HG2 H 2.215 0.087 9 44 5 5 GLN HG3 H 2.171 0.108 9 45 5 5 GLN HE21 H 7.535 0.000 9 46 5 5 GLN HE22 H 6.792 0.000 9 47 5 5 GLN C C 177.410 0.000 9 48 5 5 GLN CA C 60.270 0.018 9 49 5 5 GLN CB C 29.628 0.102 9 50 5 5 GLN CG C 33.777 2.603 9 51 5 5 GLN N N 120.360 0.008 9 52 5 5 GLN NE2 N 112.622 0.001 9 53 6 6 VAL H H 7.041 1.921 9 54 6 6 VAL HA H 3.018 0.000 9 55 6 6 VAL HB H 1.990 0.054 9 56 6 6 VAL HG1 H 0.872 0.116 9 57 6 6 VAL HG2 H 0.691 0.261 9 58 6 6 VAL C C 176.457 0.000 9 59 6 6 VAL CA C 66.948 0.038 9 60 6 6 VAL CB C 31.839 0.243 9 61 6 6 VAL CG1 C 23.220 0.010 9 62 6 6 VAL CG2 C 21.518 0.005 9 63 6 6 VAL N N 117.727 0.007 9 64 7 7 THR H H 7.218 1.556 9 65 7 7 THR HA H 4.194 0.000 9 66 7 7 THR HB H 3.256 0.000 9 67 7 7 THR HG2 H 1.001 0.166 9 68 7 7 THR C C 176.489 0.000 9 69 7 7 THR CA C 66.181 0.091 9 70 7 7 THR CB C 68.679 0.058 9 71 7 7 THR CG2 C 21.940 0.001 9 72 7 7 THR N N 114.290 0.003 9 73 8 8 LEU H H 6.819 2.263 9 74 8 8 LEU HA H 4.061 0.000 9 75 8 8 LEU HB2 H 1.748 0.030 9 76 8 8 LEU HB3 H 1.706 0.051 9 77 8 8 LEU HG H 1.087 0.654 9 78 8 8 LEU HD1 H 0.964 0.413 9 79 8 8 LEU HD2 H 0.987 0.356 9 80 8 8 LEU C C 177.918 0.000 9 81 8 8 LEU CA C 58.244 0.060 9 82 8 8 LEU CB C 41.494 0.081 9 83 8 8 LEU CG C 25.332 0.015 9 84 8 8 LEU CD1 C 23.539 0.014 9 85 8 8 LEU CD2 C 23.253 0.008 9 86 8 8 LEU N N 121.919 0.007 9 87 9 9 ILE H H 7.348 2.215 9 88 9 9 ILE HA H 4.316 0.000 9 89 9 9 ILE HB H 2.125 0.610 9 90 9 9 ILE HG12 H 1.294 0.755 9 91 9 9 ILE HG13 H 1.294 0.755 9 92 9 9 ILE HG2 H 1.611 0.000 9 93 9 9 ILE HD1 H 1.556 0.000 9 94 9 9 ILE C C 177.601 0.000 9 95 9 9 ILE CA C 66.751 0.018 9 96 9 9 ILE CB C 37.842 0.053 9 97 9 9 ILE CG1 C 30.828 0.089 9 98 9 9 ILE CG2 C 17.936 0.031 9 99 9 9 ILE CD1 C 13.053 0.043 9 100 9 9 ILE N N 119.416 0.008 9 101 10 10 HIS H H 7.373 1.272 9 102 10 10 HIS HA H 3.995 0.000 9 103 10 10 HIS HB2 H 3.323 0.000 9 104 10 10 HIS HB3 H 3.065 0.000 9 105 10 10 HIS C C 177.521 0.000 9 106 10 10 HIS CA C 59.223 0.044 9 107 10 10 HIS CB C 31.452 0.070 9 108 10 10 HIS CG C 130.096 0.000 9 109 10 10 HIS CD2 C 120.536 0.008 9 110 10 10 HIS CE1 C 137.393 0.000 9 111 10 10 HIS N N 116.568 0.000 9 112 11 11 LYS H H 7.396 2.166 9 113 11 11 LYS HA H 5.285 0.000 9 114 11 11 LYS HB2 H 1.814 0.008 9 115 11 11 LYS HB3 H 5.676 10.488 9 116 11 11 LYS HG2 H 1.462 0.000 9 117 11 11 LYS HG3 H 1.400 0.000 9 118 11 11 LYS HD2 H 1.661 0.003 9 119 11 11 LYS HD3 H 1.637 0.018 9 120 11 11 LYS HE2 H 3.136 0.245 9 121 11 11 LYS HE3 H 3.099 0.227 9 122 11 11 LYS C C 180.015 0.000 9 123 11 11 LYS CA C 60.219 0.035 9 124 11 11 LYS CB C 33.479 0.086 9 125 11 11 LYS CG C 23.016 0.002 9 126 11 11 LYS CD C 26.423 0.018 9 127 11 11 LYS CE C 43.416 0.000 9 128 11 11 LYS N N 120.356 0.000 9 129 12 12 ILE H H 7.813 2.377 9 130 12 12 ILE HA H 5.179 0.000 9 131 12 12 ILE HB H 1.873 0.000 9 132 12 12 ILE HG12 H 1.748 0.000 9 133 12 12 ILE HG13 H 1.748 0.000 9 134 12 12 ILE HG2 H 0.774 0.030 9 135 12 12 ILE HD1 H 0.598 0.304 9 136 12 12 ILE C C 177.156 0.000 9 137 12 12 ILE CA C 65.455 0.227 9 138 12 12 ILE CB C 38.445 0.062 9 139 12 12 ILE CG1 C 27.788 0.464 9 140 12 12 ILE CG2 C 24.965 0.031 9 141 12 12 ILE CD1 C 24.603 0.058 9 142 12 12 ILE N N 121.527 0.000 9 143 13 13 LEU H H 6.561 2.122 9 144 13 13 LEU HA H 4.132 0.000 9 145 13 13 LEU HB2 H 2.795 0.000 9 146 13 13 LEU HB3 H 2.736 0.000 9 147 13 13 LEU HG H 2.103 0.000 9 148 13 13 LEU HD1 H 0.771 0.283 9 149 13 13 LEU HD2 H 1.048 0.000 9 150 13 13 LEU C C 175.853 0.000 9 151 13 13 LEU CA C 58.013 0.287 9 152 13 13 LEU CB C 40.514 1.013 9 153 13 13 LEU CG C 30.210 0.020 9 154 13 13 LEU CD1 C 21.063 0.009 9 155 13 13 LEU CD2 C 20.130 0.002 9 156 13 13 LEU N N 119.914 0.007 9 157 14 14 ALA H H 7.904 1.583 9 158 14 14 ALA HA H 4.323 0.000 9 159 14 14 ALA HB H 1.384 0.000 9 160 14 14 ALA C C 177.061 0.000 9 161 14 14 ALA CA C 52.253 0.153 9 162 14 14 ALA CB C 18.935 0.574 9 163 14 14 ALA N N 123.644 0.000 9 164 15 15 ALA H H 7.558 1.552 9 165 15 15 ALA HA H 4.249 0.000 9 166 15 15 ALA HB H 1.412 0.000 9 167 15 15 ALA C C 176.298 0.000 9 168 15 15 ALA CA C 52.072 0.417 9 169 15 15 ALA CB C 19.633 0.038 9 170 15 15 ALA N N 121.662 0.016 9 171 16 16 ALA H H 8.184 1.396 9 172 16 16 ALA HA H 4.433 0.000 9 173 16 16 ALA HB H 1.189 0.000 9 174 16 16 ALA C C 175.266 0.000 9 175 16 16 ALA CA C 51.816 0.331 9 176 16 16 ALA CB C 18.037 0.596 9 177 16 16 ALA N N 123.453 0.000 9 178 17 17 ASP H H 7.184 1.434 9 179 17 17 ASP HA H 4.620 0.000 9 180 17 17 ASP HB2 H 2.920 0.000 9 181 17 17 ASP HB3 H 2.850 0.000 9 182 17 17 ASP C C 176.870 0.000 9 183 17 17 ASP CA C 56.184 0.718 9 184 17 17 ASP CB C 41.199 0.300 9 185 17 17 ASP N N 118.301 0.000 9 186 18 18 GLU H H 7.131 1.572 9 187 18 18 GLU HA H 4.202 0.000 9 188 18 18 GLU HB2 H 1.801 0.034 9 189 18 18 GLU HB3 H 1.739 0.090 9 190 18 18 GLU HG2 H 1.994 0.000 9 191 18 18 GLU HG3 H 1.951 0.000 9 192 18 18 GLU C C 177.918 0.000 9 193 18 18 GLU CA C 58.730 0.521 9 194 18 18 GLU CB C 31.849 0.275 9 195 18 18 GLU CG C 35.372 0.004 9 196 18 18 GLU N N 120.398 0.001 9 197 19 19 ARG H H 6.693 1.610 9 198 19 19 ARG HA H 4.261 0.000 9 199 19 19 ARG HB2 H 1.884 0.112 9 200 19 19 ARG HB3 H 1.815 0.092 9 201 19 19 ARG HG2 H 1.423 0.000 9 202 19 19 ARG HG3 H 1.361 0.000 9 203 19 19 ARG HD2 H 3.573 0.000 9 204 19 19 ARG HD3 H 3.041 0.000 9 205 19 19 ARG C C 174.948 0.000 9 206 19 19 ARG CA C 58.267 0.178 9 207 19 19 ARG CB C 32.657 0.039 9 208 19 19 ARG CG C 32.468 0.015 9 209 19 19 ARG CD C 49.088 0.497 9 210 19 19 ARG N N 118.963 0.015 9 211 20 20 ASN H H 8.111 1.398 9 212 20 20 ASN HA H 5.261 0.000 9 213 20 20 ASN HB2 H 3.753 0.000 9 214 20 20 ASN HB3 H 3.714 0.000 9 215 20 20 ASN C C 174.487 0.000 9 216 20 20 ASN CA C 60.791 0.604 9 217 20 20 ASN CB C 36.608 0.725 9 218 20 20 ASN N N 123.614 0.000 9 219 21 21 LEU H H 7.645 1.983 9 220 21 21 LEU HB2 H 1.682 0.003 9 221 21 21 LEU CA C 60.872 0.015 9 222 21 21 LEU CB C 41.620 0.002 9 223 21 21 LEU N N 123.885 0.000 9 224 22 22 PRO HA H 4.949 0.000 9 225 22 22 PRO HB2 H 2.893 0.000 9 226 22 22 PRO HB3 H 2.854 0.000 9 227 22 22 PRO HG2 H 2.572 0.000 9 228 22 22 PRO HG3 H 1.603 0.000 9 229 22 22 PRO HD2 H 3.432 0.000 9 230 22 22 PRO HD3 H 3.393 0.000 9 231 22 22 PRO C C 175.059 0.000 9 232 22 22 PRO CA C 55.217 0.072 9 233 22 22 PRO CB C 31.867 0.034 9 234 22 22 PRO CG C 25.088 0.005 9 235 22 22 PRO CD C 52.787 0.094 9 236 23 23 LEU H H 7.555 2.555 9 237 23 23 LEU HA H 3.401 0.000 9 238 23 23 LEU HB2 H 2.705 0.000 9 239 23 23 LEU HB3 H 2.619 0.000 9 240 23 23 LEU HG H 1.118 0.692 9 241 23 23 LEU HD1 H 1.431 0.000 9 242 23 23 LEU HD2 H 1.306 0.000 9 243 23 23 LEU C C 176.393 0.000 9 244 23 23 LEU CA C 54.407 1.072 9 245 23 23 LEU CB C 41.135 0.408 9 246 23 23 LEU CG C 20.356 0.015 9 247 23 23 LEU CD1 C 17.603 0.017 9 248 23 23 LEU CD2 C 17.448 0.021 9 249 23 23 LEU N N 120.388 0.002 9 250 24 24 TRP H H 7.355 1.301 9 251 24 24 TRP HA H 4.230 0.000 9 252 24 24 TRP HB2 H 2.815 0.334 9 253 24 24 TRP HB3 H 2.700 0.361 9 254 24 24 TRP C C 176.044 0.000 9 255 24 24 TRP CA C 56.754 0.238 9 256 24 24 TRP CB C 30.361 0.182 9 257 24 24 TRP CD1 C 127.666 0.000 9 258 24 24 TRP CD2 C 126.914 0.000 9 259 24 24 TRP CE2 C 139.125 0.000 9 260 24 24 TRP N N 121.038 0.000 9 261 25 25 ILE H H 7.528 2.217 9 262 25 25 ILE HA H 4.448 0.000 9 263 25 25 ILE HB H 0.884 0.000 9 264 25 25 ILE HG12 H 0.618 0.000 9 265 25 25 ILE HG13 H 0.618 0.000 9 266 25 25 ILE HG2 H 0.454 0.000 9 267 25 25 ILE HD1 H 0.251 0.000 9 268 25 25 ILE C C 174.932 0.000 9 269 25 25 ILE CA C 60.358 0.265 9 270 25 25 ILE CB C 38.212 0.867 9 271 25 25 ILE CG1 C 29.460 0.102 9 272 25 25 ILE CG2 C 18.743 0.013 9 273 25 25 ILE CD1 C 18.430 0.050 9 274 25 25 ILE N N 122.055 0.000 9 275 26 26 GLY H H 8.285 0.670 9 276 26 26 GLY HA2 H 4.003 0.000 9 277 26 26 GLY HA3 H 3.768 0.000 9 278 26 26 GLY C C 175.520 0.000 9 279 26 26 GLY CA C 44.181 0.072 9 280 26 26 GLY N N 115.142 0.000 9 281 27 27 GLY H H 8.411 1.412 9 282 27 27 GLY HA2 H 4.011 0.000 9 283 27 27 GLY HA3 H 4.151 0.000 9 284 27 27 GLY C C 174.964 0.000 9 285 27 27 GLY CA C 46.592 0.104 9 286 27 27 GLY N N 107.904 0.000 9 287 28 28 GLY H H 8.274 1.254 9 288 28 28 GLY HA2 H 3.729 0.000 9 289 28 28 GLY HA3 H 3.694 0.000 9 290 28 28 GLY C C 174.360 0.000 9 291 28 28 GLY CA C 47.245 0.555 9 292 28 28 GLY N N 110.544 0.000 9 293 29 29 TRP H H 8.181 1.331 9 294 29 29 TRP HA H 5.105 0.000 9 295 29 29 TRP HB2 H 3.843 0.000 9 296 29 29 TRP HB3 H 2.862 0.000 9 297 29 29 TRP C C 175.663 0.000 9 298 29 29 TRP CA C 59.240 3.541 9 299 29 29 TRP CB C 40.320 0.750 9 300 29 29 TRP CD1 C 127.732 0.000 9 301 29 29 TRP CD2 C 127.637 0.000 9 302 29 29 TRP CE2 C 136.472 0.000 9 303 29 29 TRP N N 116.682 26.275 9 304 30 30 ALA H H 8.555 1.881 9 305 30 30 ALA HA H 4.132 0.000 9 306 30 30 ALA HB H 1.498 0.000 9 307 30 30 ALA C C 180.968 0.000 9 308 30 30 ALA CA C 54.896 0.251 9 309 30 30 ALA CB C 18.125 0.462 9 310 30 30 ALA N N 131.833 0.017 9 311 31 31 ILE H H 6.413 2.227 9 312 31 31 ILE HA H 3.862 0.000 9 313 31 31 ILE HB H 2.838 0.000 9 314 31 31 ILE HG12 H 1.814 0.000 9 315 31 31 ILE HG13 H 1.814 0.000 9 316 31 31 ILE HG2 H 1.103 0.000 9 317 31 31 ILE HD1 H 1.048 0.000 9 318 31 31 ILE C C 179.411 0.000 9 319 31 31 ILE CA C 66.303 0.442 9 320 31 31 ILE CB C 38.828 0.232 9 321 31 31 ILE CG1 C 33.154 0.001 9 322 31 31 ILE CG2 C 19.588 0.001 9 323 31 31 ILE CD1 C 14.514 0.073 9 324 31 31 ILE N N 121.059 0.009 9 325 32 32 ASP H H 7.856 1.086 9 326 32 32 ASP HA H 4.104 0.000 9 327 32 32 ASP HB2 H 2.611 0.000 9 328 32 32 ASP HB3 H 2.572 0.000 9 329 32 32 ASP C C 176.441 0.000 9 330 32 32 ASP CA C 54.745 0.128 9 331 32 32 ASP CB C 43.577 0.990 9 332 32 32 ASP N N 122.443 0.020 9 333 33 33 ALA H H 7.431 1.794 9 334 33 33 ALA HA H 4.175 0.000 9 335 33 33 ALA HB H 2.643 0.000 9 336 33 33 ALA C C 178.061 0.000 9 337 33 33 ALA CA C 56.147 3.101 9 338 33 33 ALA CB C 18.875 0.408 9 339 33 33 ALA N N 124.962 0.000 9 340 34 34 ARG H H 6.465 2.215 9 341 34 34 ARG HA H 5.097 0.000 9 342 34 34 ARG HB2 H 1.861 0.057 9 343 34 34 ARG HB3 H 1.802 0.056 9 344 34 34 ARG HG2 H 0.610 0.000 9 345 34 34 ARG HG3 H 0.571 0.000 9 346 34 34 ARG HD2 H 2.354 0.257 9 347 34 34 ARG HD3 H 2.305 0.256 9 348 34 34 ARG C C 177.346 0.000 9 349 34 34 ARG CA C 56.913 1.780 9 350 34 34 ARG CB C 32.261 0.110 9 351 34 34 ARG CG C 22.221 0.003 9 352 34 34 ARG CD C 34.020 0.024 9 353 34 34 ARG N N 118.180 0.000 9 354 35 35 LEU H H 7.095 1.988 9 355 35 35 LEU HA H 4.331 0.000 9 356 35 35 LEU HB2 H 2.916 0.000 9 357 35 35 LEU HB3 H 2.877 0.000 9 358 35 35 LEU HG H 3.041 0.000 9 359 35 35 LEU HD1 H 1.095 0.000 9 360 35 35 LEU HD2 H 1.056 0.000 9 361 35 35 LEU C C 175.281 0.000 9 362 35 35 LEU CA C 58.129 0.026 9 363 35 35 LEU CB C 38.951 0.463 9 364 35 35 LEU CG C 32.213 0.013 9 365 35 35 LEU CD1 C 31.510 0.340 9 366 35 35 LEU CD2 C 31.339 0.130 9 367 35 35 LEU N N 121.713 0.002 9 368 36 36 GLY H H 7.831 0.693 9 369 36 36 GLY HA2 H 4.464 0.000 9 370 36 36 GLY HA3 H 4.409 0.000 9 371 36 36 GLY C C 175.154 0.000 9 372 36 36 GLY CA C 45.619 0.743 9 373 36 36 GLY N N 108.741 0.010 9 374 37 37 ARG H H 7.563 1.685 9 375 37 37 ARG CB C 30.969 0.005 9 376 37 37 ARG N N 117.778 0.000 9 377 38 38 VAL H H 0.715 0.071 9 378 38 38 VAL HA H 4.550 0.000 9 379 38 38 VAL HB H 2.010 0.000 9 380 38 38 VAL HG1 H 1.447 0.000 9 381 38 38 VAL HG2 H 1.392 0.000 9 382 38 38 VAL C C 178.585 0.000 9 383 38 38 VAL CA C 62.491 0.016 9 384 38 38 VAL CB C 32.740 0.032 9 385 38 38 VAL CG1 C 27.795 0.052 9 386 38 38 VAL CG2 C 18.159 0.031 9 387 39 39 THR H H 8.427 1.287 9 388 39 39 THR CA C 66.779 0.064 9 389 39 39 THR CB C 68.815 0.003 9 390 39 39 THR N N 119.851 0.000 9 391 40 40 ARG H H 2.336 0.904 9 392 40 40 ARG HA H 4.390 0.000 9 393 40 40 ARG HB2 H 1.415 0.000 9 394 40 40 ARG HB3 H 1.365 0.000 9 395 40 40 ARG HG2 H 0.212 0.000 9 396 40 40 ARG HG3 H 0.176 0.000 9 397 40 40 ARG HD2 H 3.620 0.000 9 398 40 40 ARG HD3 H 3.581 0.000 9 399 40 40 ARG C C 173.630 0.000 9 400 40 40 ARG CA C 54.750 0.027 9 401 40 40 ARG CB C 31.300 0.128 9 402 40 40 ARG CG C 23.555 0.028 9 403 40 40 ARG CD C 43.769 0.165 9 404 41 41 LYS H H 7.112 2.063 9 405 41 41 LYS HA H 3.917 0.000 9 406 41 41 LYS HB2 H 1.881 0.205 9 407 41 41 LYS HB3 H 1.793 0.244 9 408 41 41 LYS HG2 H 1.630 0.000 9 409 41 41 LYS HG3 H 1.419 0.000 9 410 41 41 LYS HD2 H 0.847 0.351 9 411 41 41 LYS HD3 H 0.828 0.432 9 412 41 41 LYS C C 176.616 0.000 9 413 41 41 LYS CA C 56.792 0.620 9 414 41 41 LYS CB C 32.086 2.034 9 415 41 41 LYS CG C 17.221 0.047 9 416 41 41 LYS CD C 23.004 0.033 9 417 41 41 LYS CE C 36.234 0.000 9 418 41 41 LYS N N 118.248 0.000 9 419 42 42 HIS H H 7.267 1.261 9 420 42 42 HIS HA H 4.112 0.000 9 421 42 42 HIS HB2 H 2.338 0.000 9 422 42 42 HIS HB3 H 2.260 0.000 9 423 42 42 HIS C C 178.045 0.000 9 424 42 42 HIS CA C 57.254 1.708 9 425 42 42 HIS CB C 31.588 0.436 9 426 42 42 HIS CG C 131.072 0.027 9 427 42 42 HIS CD2 C 119.875 0.009 9 428 42 42 HIS CE1 C 139.136 0.000 9 429 42 42 HIS N N 121.412 0.000 9 430 43 43 ASP H H 7.298 1.028 9 431 43 43 ASP HA H 4.167 0.000 9 432 43 43 ASP HB2 H 2.793 0.221 9 433 43 43 ASP HB3 H 2.818 0.132 9 434 43 43 ASP C C 177.918 0.000 9 435 43 43 ASP CA C 59.747 0.742 9 436 43 43 ASP CB C 41.626 0.574 9 437 43 43 ASP N N 118.254 0.000 9 438 44 44 ASP H H 7.849 1.404 9 439 44 44 ASP HA H 3.995 0.000 9 440 44 44 ASP HB2 H 1.494 0.000 9 441 44 44 ASP HB3 H 1.408 0.000 9 442 44 44 ASP C C 173.804 0.000 9 443 44 44 ASP CA C 54.994 0.106 9 444 44 44 ASP CB C 42.838 0.259 9 445 44 44 ASP N N 118.090 0.000 9 446 45 45 ILE H H 6.665 2.911 9 447 45 45 ILE HA H 4.448 0.000 9 448 45 45 ILE HB H 2.611 0.000 9 449 45 45 ILE HG12 H 2.213 0.000 9 450 45 45 ILE HG13 H 2.213 0.000 9 451 45 45 ILE HG2 H 0.618 0.000 9 452 45 45 ILE HD1 H 0.571 0.000 9 453 45 45 ILE C C 179.300 0.000 9 454 45 45 ILE CA C 65.410 0.422 9 455 45 45 ILE CB C 39.517 1.603 9 456 45 45 ILE CG1 C 29.810 0.025 9 457 45 45 ILE CG2 C 16.357 0.023 9 458 45 45 ILE CD1 C 14.692 0.067 9 459 45 45 ILE N N 121.018 0.000 9 460 46 46 ASP H H 7.863 1.311 9 461 46 46 ASP HA H 5.285 0.000 9 462 46 46 ASP HB2 H 3.120 0.000 9 463 46 46 ASP HB3 H 3.026 0.000 9 464 46 46 ASP C C 175.552 0.000 9 465 46 46 ASP CA C 57.778 0.108 9 466 46 46 ASP CB C 40.114 0.523 9 467 46 46 ASP N N 117.847 0.112 9 468 47 47 LEU H H 6.253 2.906 9 469 47 47 LEU HA H 4.960 0.000 9 470 47 47 LEU HB2 H 2.838 0.000 9 471 47 47 LEU HB3 H 2.666 0.000 9 472 47 47 LEU HG H 2.088 0.000 9 473 47 47 LEU HD1 H 0.954 0.000 9 474 47 47 LEU HD2 H 0.399 0.000 9 475 47 47 LEU C C 176.584 0.000 9 476 47 47 LEU CA C 54.798 0.049 9 477 47 47 LEU CB C 42.065 0.470 9 478 47 47 LEU CG C 26.295 0.027 9 479 47 47 LEU CD1 C 22.704 0.091 9 480 47 47 LEU CD2 C 22.488 0.009 9 481 47 47 LEU N N 124.278 0.000 9 482 48 48 THR H H 8.106 1.067 9 483 48 48 THR CA C 62.260 0.009 9 484 48 48 THR CB C 69.523 0.013 9 485 48 48 THR N N 114.543 0.013 9 486 49 49 PHE H H 6.796 0.231 9 487 49 49 PHE CG C 131.800 0.000 9 488 49 49 PHE CD1 C 132.238 0.000 9 489 49 49 PHE CD2 C 133.032 0.000 9 490 49 49 PHE CE1 C 129.920 0.000 9 491 49 49 PHE CE2 C 130.895 0.000 9 492 49 49 PHE CZ C 123.350 0.000 9 493 50 50 PRO HA H 4.601 0.000 9 494 50 50 PRO HB2 H 2.127 0.000 9 495 50 50 PRO HB3 H 1.580 0.000 9 496 50 50 PRO HG2 H 1.134 0.000 9 497 50 50 PRO HG3 H 1.091 0.000 9 498 50 50 PRO HD2 H 3.315 0.000 9 499 50 50 PRO HD3 H 3.268 0.000 9 500 50 50 PRO C C 178.442 0.000 9 501 51 51 GLY H H 8.054 0.789 9 502 51 51 GLY HA2 H 4.106 0.011 9 503 51 51 GLY HA3 H 4.024 0.055 9 504 51 51 GLY C C 174.074 0.000 9 505 51 51 GLY CA C 46.248 0.030 9 506 51 51 GLY N N 109.094 0.000 9 507 52 52 GLU H H 7.455 1.737 9 508 52 52 GLU HA H 4.417 0.000 9 509 52 52 GLU HB2 H 2.041 0.000 9 510 52 52 GLU HB3 H 1.924 0.000 9 511 52 52 GLU HG2 H 2.322 0.000 9 512 52 52 GLU HG3 H 2.283 0.000 9 513 52 52 GLU C C 177.045 0.000 9 514 52 52 GLU CA C 54.638 0.099 9 515 52 52 GLU CB C 32.510 0.274 9 516 52 52 GLU CG C 41.183 0.007 9 517 52 52 GLU N N 117.473 0.015 9 518 53 53 ARG H H 7.596 2.083 9 519 53 53 ARG HA H 3.854 0.000 9 520 53 53 ARG HB2 H 2.077 0.129 9 521 53 53 ARG HB3 H 2.003 0.088 9 522 53 53 ARG HG2 H 2.301 0.661 9 523 53 53 ARG HG3 H 2.233 0.698 9 524 53 53 ARG HD2 H 3.284 0.000 9 525 53 53 ARG HD3 H 3.237 0.000 9 526 53 53 ARG C C 176.600 0.000 9 527 53 53 ARG CA C 56.923 0.128 9 528 53 53 ARG CB C 30.095 0.192 9 529 53 53 ARG CG C 27.604 0.035 9 530 53 53 ARG CD C 47.025 0.074 9 531 53 53 ARG N N 121.078 0.000 9 532 54 54 ARG H H 7.842 1.655 9 533 54 54 ARG HA H 5.316 0.000 9 534 54 54 ARG HB2 H 2.979 0.000 9 535 54 54 ARG HB3 H 2.369 0.000 9 536 54 54 ARG HG2 H 0.579 0.000 9 537 54 54 ARG HG3 H 0.266 0.000 9 538 54 54 ARG HD2 H 3.885 0.132 9 539 54 54 ARG HD3 H 3.828 0.141 9 540 54 54 ARG C C 177.632 0.000 9 541 54 54 ARG CA C 60.599 0.126 9 542 54 54 ARG CB C 32.863 3.286 9 543 54 54 ARG CG C 30.483 0.049 9 544 54 54 ARG CD C 45.304 0.064 9 545 54 54 ARG N N 121.702 0.000 9 546 55 55 GLY H H 8.847 1.016 9 547 55 55 GLY HA2 H 3.315 0.000 9 548 55 55 GLY HA3 H 3.276 0.000 9 549 55 55 GLY C C 179.538 0.000 9 550 55 55 GLY CA C 47.072 0.086 9 551 55 55 GLY N N 105.017 0.007 9 552 56 56 GLU H H 6.815 1.776 9 553 56 56 GLU HA H 4.304 0.000 9 554 56 56 GLU HB2 H 2.373 0.000 9 555 56 56 GLU HB3 H 2.123 0.000 9 556 56 56 GLU HG2 H 2.391 0.156 9 557 56 56 GLU HG3 H 2.323 0.108 9 558 56 56 GLU C C 176.584 0.000 9 559 56 56 GLU CA C 58.176 0.026 9 560 56 56 GLU CB C 32.999 1.415 9 561 56 56 GLU CG C 36.401 0.012 9 562 56 56 GLU N N 121.008 0.000 9 563 57 57 LEU H H 7.541 2.739 9 564 57 57 LEU HA H 3.651 0.000 9 565 57 57 LEU HB2 H 2.213 0.000 9 566 57 57 LEU HB3 H 2.127 0.000 9 567 57 57 LEU HG H 2.565 0.000 9 568 57 57 LEU HD1 H 0.850 0.362 9 569 57 57 LEU HD2 H 0.775 0.314 9 570 57 57 LEU C C 175.996 0.000 9 571 57 57 LEU CA C 59.048 0.183 9 572 57 57 LEU CB C 35.198 1.002 9 573 57 57 LEU CG C 27.023 0.001 9 574 57 57 LEU CD1 C 22.115 0.024 9 575 57 57 LEU CD2 C 22.087 0.042 9 576 57 57 LEU N N 122.132 0.007 9 577 58 58 GLU H H 7.770 1.843 9 578 58 58 GLU HA H 4.382 0.000 9 579 58 58 GLU HB2 H 2.076 0.000 9 580 58 58 GLU HB3 H 1.451 0.000 9 581 58 58 GLU HG2 H 2.529 0.000 9 582 58 58 GLU C C 177.219 0.000 9 583 58 58 GLU CA C 58.940 0.141 9 584 58 58 GLU CB C 29.936 0.014 9 585 58 58 GLU CG C 35.889 0.059 9 586 58 58 GLU N N 122.856 0.017 9 587 59 59 ALA H H 7.684 1.397 9 588 59 59 ALA HA H 4.448 0.000 9 589 59 59 ALA HB H 1.197 0.000 9 590 59 59 ALA C C 175.266 0.000 9 591 59 59 ALA CA C 51.682 0.111 9 592 59 59 ALA CB C 19.077 0.643 9 593 59 59 ALA N N 119.320 0.006 9 594 60 60 ILE H H 6.437 2.459 9 595 60 60 ILE HA H 4.073 0.000 9 596 60 60 ILE HB H 2.317 0.058 9 597 60 60 ILE HG12 H 2.189 0.000 9 598 60 60 ILE HG13 H 2.189 0.000 9 599 60 60 ILE HG2 H 0.873 0.372 9 600 60 60 ILE HD1 H 0.931 0.000 9 601 60 60 ILE C C 179.824 0.000 9 602 60 60 ILE CA C 57.701 0.458 9 603 60 60 ILE CB C 41.232 0.949 9 604 60 60 ILE CG1 C 29.679 0.021 9 605 60 60 ILE CG2 C 22.668 0.041 9 606 60 60 ILE CD1 C 15.136 0.099 9 607 60 60 ILE N N 118.019 0.000 9 608 61 61 VAL H H 7.768 1.920 9 609 61 61 VAL HA H 3.878 0.000 9 610 61 61 VAL HB H 1.884 0.000 9 611 61 61 VAL HG1 H 1.423 0.000 9 612 61 61 VAL HG2 H 1.369 0.000 9 613 61 61 VAL C C 175.393 0.000 9 614 61 61 VAL CA C 61.834 0.695 9 615 61 61 VAL CB C 31.488 0.628 9 616 61 61 VAL CG1 C 28.459 0.087 9 617 61 61 VAL CG2 C 28.214 0.015 9 618 61 61 VAL N N 123.209 0.001 9 619 62 62 GLU H H 7.405 1.653 9 620 62 62 GLU HA H 4.061 0.000 9 621 62 62 GLU HB2 H 2.189 0.000 9 622 62 62 GLU HB3 H 2.111 0.000 9 623 62 62 GLU HG2 H 2.471 0.000 9 624 62 62 GLU HG3 H 2.291 0.000 9 625 62 62 GLU C C 177.283 0.000 9 626 62 62 GLU CA C 58.449 0.742 9 627 62 62 GLU CB C 29.401 0.530 9 628 62 62 GLU CG C 36.442 0.030 9 629 62 62 GLU N N 122.624 0.010 9 630 63 63 MET H H 6.584 1.615 9 631 63 63 MET HA H 4.663 0.000 9 632 63 63 MET HB2 H 1.957 0.045 9 633 63 63 MET HB3 H 1.798 0.000 9 634 63 63 MET HG2 H 1.965 0.064 9 635 63 63 MET HG3 H 1.988 0.127 9 636 63 63 MET HE H 0.728 0.000 9 637 63 63 MET C C 174.741 0.000 9 638 63 63 MET CA C 54.675 0.104 9 639 63 63 MET CB C 30.409 0.046 9 640 63 63 MET CG C 33.052 0.001 9 641 63 63 MET CE C 13.771 0.124 9 642 63 63 MET N N 116.161 0.015 9 643 64 64 LEU H H 7.694 2.581 9 644 64 64 LEU HA H 4.288 0.000 9 645 64 64 LEU HB2 H 1.686 0.012 9 646 64 64 LEU HB3 H 1.628 0.016 9 647 64 64 LEU HG H 1.326 0.000 9 648 64 64 LEU HD1 H 0.763 0.000 9 649 64 64 LEU HD2 H 0.762 0.014 9 650 64 64 LEU C C 176.044 0.000 9 651 64 64 LEU CA C 54.531 0.282 9 652 64 64 LEU CB C 44.497 0.971 9 653 64 64 LEU CG C 27.077 0.087 9 654 64 64 LEU CD1 C 23.039 0.053 9 655 64 64 LEU CD2 C 22.830 0.000 9 656 64 64 LEU N N 123.614 0.003 9 657 65 65 GLY H H 7.808 0.750 9 658 65 65 GLY HA2 H 4.002 0.134 9 659 65 65 GLY HA3 H 3.866 0.009 9 660 65 65 GLY C C 175.567 0.000 9 661 65 65 GLY CA C 45.381 0.067 9 662 65 65 GLY N N 106.685 0.010 9 663 66 66 GLY H H 8.286 0.718 9 664 66 66 GLY HA2 H 4.812 0.000 9 665 66 66 GLY HA3 H 3.788 0.000 9 666 66 66 GLY C C 172.105 0.000 9 667 66 66 GLY CA C 44.990 0.070 9 668 66 66 GLY N N 108.783 0.007 9 669 67 67 ARG H H 7.688 2.001 9 670 67 67 ARG HA H 4.710 0.000 9 671 67 67 ARG HB2 H 1.979 0.038 9 672 67 67 ARG HB3 H 1.927 0.035 9 673 67 67 ARG HG2 H 1.402 0.119 9 674 67 67 ARG HG3 H 1.358 0.125 9 675 67 67 ARG HD2 H 3.128 0.014 9 676 67 67 ARG HD3 H 3.069 0.029 9 677 67 67 ARG C C 174.741 0.000 9 678 67 67 ARG CA C 54.211 0.029 9 679 67 67 ARG CB C 33.412 0.037 9 680 67 67 ARG CG C 26.380 0.032 9 681 67 67 ARG CD C 39.316 0.013 9 682 67 67 ARG N N 113.698 0.001 9 683 68 68 VAL H H 7.975 2.441 9 684 68 68 VAL HA H 3.858 0.000 9 685 68 68 VAL HB H 2.007 0.215 9 686 68 68 VAL HG1 H 0.712 0.000 9 687 68 68 VAL HG2 H 0.655 0.336 9 688 68 68 VAL C C 175.853 0.000 9 689 68 68 VAL CA C 64.510 0.034 9 690 68 68 VAL CB C 31.575 0.025 9 691 68 68 VAL CG1 C 20.976 0.010 9 692 68 68 VAL CG2 C 20.637 0.001 9 693 68 68 VAL N N 123.514 0.009 9 694 69 69 MET H H 8.845 1.838 9 695 69 69 MET HA H 4.523 0.000 9 696 69 69 MET HB2 H 2.076 0.000 9 697 69 69 MET HB3 H 1.818 0.000 9 698 69 69 MET HG2 H 2.467 0.000 9 699 69 69 MET HG3 H 2.357 0.000 9 700 69 69 MET HE H 1.548 0.000 9 701 69 69 MET C C 175.917 0.000 9 702 69 69 MET CA C 56.332 0.062 9 703 69 69 MET CB C 34.877 0.075 9 704 69 69 MET CG C 31.669 0.025 9 705 69 69 MET CE C 9.930 0.000 9 706 69 69 MET N N 128.300 0.000 9 707 70 70 GLU H H 7.252 1.378 9 708 70 70 GLU HA H 4.538 0.000 9 709 70 70 GLU HB2 H 2.025 0.015 9 710 70 70 GLU HB3 H 1.945 0.008 9 711 70 70 GLU HG2 H 1.972 0.128 9 712 70 70 GLU HG3 H 1.870 0.066 9 713 70 70 GLU C C 174.170 0.000 9 714 70 70 GLU CA C 56.119 0.091 9 715 70 70 GLU CB C 33.509 0.019 9 716 70 70 GLU CG C 35.703 0.026 9 717 70 70 GLU N N 116.774 0.005 9 718 71 71 GLU H H 8.146 1.853 9 719 71 71 GLU HA H 4.581 0.000 9 720 71 71 GLU HB2 H 1.961 0.095 9 721 71 71 GLU HB3 H 1.895 0.089 9 722 71 71 GLU HG2 H 2.416 0.000 9 723 71 71 GLU HG3 H 2.353 0.000 9 724 71 71 GLU C C 175.917 0.000 9 725 71 71 GLU CA C 56.075 0.070 9 726 71 71 GLU CB C 30.489 0.067 9 727 71 71 GLU CG C 35.389 0.051 9 728 71 71 GLU N N 124.391 0.004 9 729 72 72 LEU H H 7.350 2.245 9 730 72 72 LEU HA H 4.679 0.000 9 731 72 72 LEU HB2 H 1.470 0.000 9 732 72 72 LEU HB3 H 1.419 0.000 9 733 72 72 LEU HG H 2.146 0.000 9 734 72 72 LEU HD1 H 1.326 0.000 9 735 72 72 LEU HD2 H 0.805 0.162 9 736 72 72 LEU C C 176.266 0.000 9 737 72 72 LEU CA C 53.269 0.022 9 738 72 72 LEU CB C 43.146 0.017 9 739 72 72 LEU CG C 27.474 0.025 9 740 72 72 LEU CD1 C 22.559 0.015 9 741 72 72 LEU CD2 C 22.303 0.016 9 742 72 72 LEU N N 125.488 0.005 9 743 73 73 ASP H H 8.154 1.386 9 744 73 73 ASP HA H 5.308 0.000 9 745 73 73 ASP HB2 H 2.885 0.000 9 746 73 73 ASP HB3 H 2.830 0.000 9 747 73 73 ASP C C 179.920 0.000 9 748 73 73 ASP CA C 57.488 0.241 9 749 73 73 ASP CB C 41.098 0.857 9 750 73 73 ASP N N 120.665 0.014 9 751 74 74 TYR H H 6.765 0.897 9 752 74 74 TYR HA H 3.956 0.000 9 753 74 74 TYR HB2 H 3.526 0.000 9 754 74 74 TYR HB3 H 3.456 0.000 9 755 74 74 TYR C C 178.363 0.000 9 756 74 74 TYR CA C 62.944 0.146 9 757 74 74 TYR CB C 41.554 2.099 9 758 74 74 TYR CG C 124.994 0.021 9 759 74 74 TYR CD1 C 133.424 0.000 9 760 74 74 TYR CD2 C 132.753 0.000 9 761 74 74 TYR CE1 C 112.383 0.002 9 762 74 74 TYR CE2 C 118.260 0.000 9 763 74 74 TYR N N 118.281 0.000 9 764 75 75 GLY H H 9.120 1.241 9 765 75 75 GLY HA2 H 3.737 0.000 9 766 75 75 GLY HA3 H 3.698 0.000 9 767 75 75 GLY C C 174.344 0.000 9 768 75 75 GLY CA C 47.430 0.135 9 769 75 75 GLY N N 116.923 0.000 9 770 76 76 PHE H H 8.612 12.433 9 771 76 76 PHE HA H 4.331 0.000 9 772 76 76 PHE HB2 H 2.510 0.000 9 773 76 76 PHE HB3 H 2.455 0.000 9 774 76 76 PHE C C 175.536 0.000 9 775 76 76 PHE CA C 53.731 0.451 9 776 76 76 PHE CB C 43.299 1.782 9 777 76 76 PHE CG C 131.999 0.000 9 778 76 76 PHE CD1 C 133.061 0.000 9 779 76 76 PHE CD2 C 133.722 0.000 9 780 76 76 PHE CE1 C 130.816 0.000 9 781 76 76 PHE CE2 C 130.730 0.000 9 782 76 76 PHE CZ C 121.475 0.014 9 783 76 76 PHE N N 122.909 0.000 9 784 77 77 LEU H H 8.010 2.705 9 785 77 77 LEU HA H 5.125 0.000 9 786 77 77 LEU HB2 H 1.658 0.000 9 787 77 77 LEU HB3 H 1.595 0.000 9 788 77 77 LEU HG H 1.736 0.000 9 789 77 77 LEU HD1 H 1.337 0.000 9 790 77 77 LEU HD2 H 1.290 0.000 9 791 77 77 LEU C C 176.743 0.000 9 792 77 77 LEU CA C 53.015 0.430 9 793 77 77 LEU CB C 44.840 0.248 9 794 77 77 LEU CG C 31.502 0.001 9 795 77 77 LEU CD1 C 21.263 0.008 9 796 77 77 LEU CD2 C 21.045 0.028 9 797 77 77 LEU N N 123.071 0.008 9 798 78 78 ALA H H 9.272 1.554 9 799 78 78 ALA HA H 4.159 0.000 9 800 78 78 ALA HB H 1.447 0.000 9 801 78 78 ALA C C 173.693 0.000 9 802 78 78 ALA CA C 50.058 0.045 9 803 78 78 ALA CB C 23.609 0.145 9 804 78 78 ALA N N 126.832 0.016 9 805 79 79 GLU H H 8.224 1.447 9 806 79 79 GLU HA H 4.495 0.000 9 807 79 79 GLU HB2 H 2.557 0.000 9 808 79 79 GLU HB3 H 2.510 0.000 9 809 79 79 GLU HG2 H 2.979 0.000 9 810 79 79 GLU HG3 H 2.940 0.000 9 811 79 79 GLU C C 174.662 0.000 9 812 79 79 GLU CA C 54.104 0.032 9 813 79 79 GLU CB C 33.840 0.025 9 814 79 79 GLU N N 119.680 0.000 9 815 80 80 ILE H H 6.739 3.390 9 816 80 80 ILE HA H 3.886 0.000 9 817 80 80 ILE HB H 1.939 0.000 9 818 80 80 ILE HG12 H 1.705 0.000 9 819 80 80 ILE HG13 H 1.705 0.000 9 820 80 80 ILE HG2 H 1.666 0.000 9 821 80 80 ILE HD1 H 1.494 0.000 9 822 80 80 ILE C C 171.914 0.000 9 823 80 80 ILE CA C 67.252 0.043 9 824 80 80 ILE CB C 44.410 0.167 9 825 80 80 ILE CG1 C 28.445 0.069 9 826 80 80 ILE CG2 C 24.524 0.013 9 827 80 80 ILE CD1 C 22.113 0.016 9 828 80 80 ILE N N 123.482 0.018 9 829 81 81 GLY H H 7.055 1.007 9 830 81 81 GLY HA2 H 4.104 0.000 9 831 81 81 GLY HA3 H 3.385 0.000 9 832 81 81 GLY C C 173.264 0.000 9 833 81 81 GLY CA C 43.617 0.139 9 834 81 81 GLY N N 118.503 0.032 9 835 82 82 ASP H H 14.785 26.686 9 836 82 82 ASP HA H 4.065 0.000 9 837 82 82 ASP HB2 H 2.563 0.017 9 838 82 82 ASP HB3 H 2.504 0.011 9 839 82 82 ASP C C 178.840 0.000 9 840 82 82 ASP CA C 63.981 2.118 9 841 82 82 ASP CB C 36.274 0.817 9 842 82 82 ASP N N 113.280 28.987 9 843 83 83 GLU H H 7.938 1.720 9 844 83 83 GLU HA H 4.132 0.000 9 845 83 83 GLU HB2 H 1.064 0.000 9 846 83 83 GLU HB3 H 1.001 0.000 9 847 83 83 GLU HG2 H 2.247 0.065 9 848 83 83 GLU HG3 H 2.041 0.000 9 849 83 83 GLU C C 178.395 0.000 9 850 83 83 GLU CA C 59.248 0.065 9 851 83 83 GLU CB C 30.835 0.952 9 852 83 83 GLU CG C 38.059 0.029 9 853 83 83 GLU N N 118.214 0.007 9 854 84 84 LEU H H 6.365 1.803 9 855 84 84 LEU HA H 5.265 0.000 9 856 84 84 LEU HB2 H 2.588 0.000 9 857 84 84 LEU HB3 H 2.549 0.000 9 858 84 84 LEU HG H 1.556 0.000 9 859 84 84 LEU HD1 H 0.087 0.000 9 860 84 84 LEU HD2 H 0.040 0.000 9 861 84 84 LEU C C 175.266 0.000 9 862 84 84 LEU CA C 56.792 0.267 9 863 84 84 LEU CB C 41.436 0.194 9 864 84 84 LEU CG C 32.028 0.051 9 865 84 84 LEU CD1 C 12.154 0.031 9 866 84 84 LEU CD2 C 11.765 0.039 9 867 84 84 LEU N N 118.899 0.000 9 868 85 85 LEU H H 8.161 0.000 9 869 85 85 LEU HA H 4.327 0.000 9 870 85 85 LEU HB2 H 2.348 0.516 9 871 85 85 LEU HB3 H 2.429 0.420 9 872 85 85 LEU HG H 2.039 0.478 9 873 85 85 LEU HD1 H 0.243 0.000 9 874 85 85 LEU HD2 H 0.204 0.000 9 875 85 85 LEU C C 177.410 0.000 9 876 85 85 LEU CA C 52.497 0.072 9 877 85 85 LEU CB C 41.328 1.269 9 878 85 85 LEU CG C 30.969 0.315 9 879 85 85 LEU CD1 C 19.350 0.079 9 880 85 85 LEU CD2 C 19.080 0.033 9 881 85 85 LEU N N 116.057 0.013 9 882 86 86 ASP H H 7.786 1.317 9 883 86 86 ASP HA H 3.972 0.000 9 884 86 86 ASP HB2 H 1.572 0.000 9 885 86 86 ASP HB3 H 1.423 0.000 9 886 86 86 ASP C C 173.455 0.000 9 887 86 86 ASP CA C 54.927 0.154 9 888 86 86 ASP CB C 41.994 0.769 9 889 86 86 ASP N N 123.186 0.003 9 890 87 87 CYS H H 7.757 1.510 9 891 87 87 CYS HA H 4.538 0.000 9 892 87 87 CYS HB2 H 2.674 0.000 9 893 87 87 CYS HB3 H 2.604 0.000 9 894 87 87 CYS C C 176.616 0.000 9 895 87 87 CYS CA C 56.694 0.204 9 896 87 87 CYS CB C 30.125 0.423 9 897 87 87 CYS N N 120.535 0.000 9 898 88 88 GLU H H 8.899 1.700 9 899 88 88 GLU CA C 55.276 0.004 9 900 88 88 GLU CB C 31.984 0.026 9 901 88 88 GLU N N 117.615 0.007 9 902 89 89 PRO HA H 4.503 0.000 9 903 89 89 PRO HB2 H 3.284 0.000 9 904 89 89 PRO HB3 H 2.666 0.000 9 905 89 89 PRO HG2 H 1.611 0.000 9 906 89 89 PRO HG3 H 1.478 0.000 9 907 89 89 PRO HD2 H 3.886 0.000 9 908 89 89 PRO HD3 H 3.846 0.000 9 909 89 89 PRO C C 171.422 0.000 9 910 90 90 ALA H H 8.347 1.734 9 911 90 90 ALA HA H 4.175 0.000 9 912 90 90 ALA HB H 1.533 0.000 9 913 90 90 ALA C C 175.377 0.000 9 914 90 90 ALA CA C 60.377 0.045 9 915 90 90 ALA CB C 23.132 0.443 9 916 90 90 ALA N N 118.921 0.013 9 917 91 91 TRP H H 7.732 1.073 9 918 91 91 TRP HA H 4.515 0.000 9 919 91 91 TRP HB2 H 1.931 0.268 9 920 91 91 TRP HB3 H 2.178 0.000 9 921 91 91 TRP C C 178.045 0.000 9 922 91 91 TRP CA C 55.960 0.062 9 923 91 91 TRP CB C 31.275 0.663 9 924 91 91 TRP CD1 C 126.901 0.000 9 925 91 91 TRP CD2 C 128.005 0.000 9 926 91 91 TRP CE2 C 137.642 0.000 9 927 91 91 TRP N N 117.933 0.008 9 928 92 92 TRP H H 7.926 1.140 9 929 92 92 TRP HA H 3.964 0.000 9 930 92 92 TRP HB2 H 3.136 0.006 9 931 92 92 TRP HB3 H 2.869 0.000 9 932 92 92 TRP C C 175.949 0.000 9 933 92 92 TRP CA C 58.708 0.107 9 934 92 92 TRP CB C 29.941 0.301 9 935 92 92 TRP CD1 C 127.757 0.000 9 936 92 92 TRP CD2 C 127.333 0.000 9 937 92 92 TRP CE2 C 136.435 0.000 9 938 92 92 TRP N N 124.033 0.011 9 939 93 93 ALA H H 7.816 1.492 9 940 93 93 ALA HA H 3.338 0.000 9 941 93 93 ALA HB H 1.419 0.000 9 942 93 93 ALA C C 173.661 0.000 9 943 93 93 ALA CA C 55.653 3.272 9 944 93 93 ALA CB C 21.757 2.426 9 945 93 93 ALA N N 134.107 0.003 9 946 94 94 ASP H H 8.391 1.182 9 947 94 94 ASP HA H 4.714 0.000 9 948 94 94 ASP HB2 H 2.042 0.009 9 949 94 94 ASP HB3 H 1.970 0.000 9 950 94 94 ASP C C 175.123 0.000 9 951 94 94 ASP CA C 56.461 2.050 9 952 94 94 ASP CB C 34.384 0.821 9 953 94 94 ASP N N 119.330 0.016 9 954 95 95 GLU H H 7.929 1.650 9 955 95 95 GLU HA H 4.202 0.000 9 956 95 95 GLU HB2 H 1.998 0.000 9 957 95 95 GLU HB3 H 1.943 0.000 9 958 95 95 GLU HG2 H 2.412 0.044 9 959 95 95 GLU HG3 H 2.361 0.046 9 960 95 95 GLU C C 176.314 0.000 9 961 95 95 GLU CA C 56.967 0.050 9 962 95 95 GLU CB C 29.959 0.125 9 963 95 95 GLU CG C 36.388 0.014 9 964 95 95 GLU N N 122.906 0.002 9 965 96 96 ALA H H 7.724 1.510 9 966 96 96 ALA HA H 4.327 0.000 9 967 96 96 ALA HB H 1.408 0.000 9 968 96 96 ALA C C 177.378 0.000 9 969 96 96 ALA CA C 52.702 0.115 9 970 96 96 ALA CB C 19.352 0.144 9 971 96 96 ALA N N 124.680 0.000 9 972 97 97 TYR H H 7.068 0.837 9 973 97 97 TYR HA H 5.203 0.000 9 974 97 97 TYR HB2 H 2.709 0.000 9 975 97 97 TYR HB3 H 2.608 0.000 9 976 97 97 TYR C C 176.457 0.000 9 977 97 97 TYR CA C 54.767 0.228 9 978 97 97 TYR CB C 42.047 0.590 9 979 97 97 TYR CG C 124.759 0.000 9 980 97 97 TYR CD1 C 133.614 0.000 9 981 97 97 TYR CD2 C 133.105 0.000 9 982 97 97 TYR CE1 C 114.274 0.000 9 983 97 97 TYR CE2 C 118.200 0.000 9 984 97 97 TYR N N 120.680 0.000 9 985 98 98 GLU H H 7.612 2.093 9 986 98 98 GLU HA H 4.284 0.000 9 987 98 98 GLU HB2 H 2.133 0.085 9 988 98 98 GLU HB3 H 2.146 0.066 9 989 98 98 GLU HG2 H 2.568 0.000 9 990 98 98 GLU HG3 H 2.138 0.000 9 991 98 98 GLU C C 175.917 0.000 9 992 98 98 GLU CA C 54.362 0.111 9 993 98 98 GLU CB C 30.878 1.228 9 994 98 98 GLU CG C 36.320 0.010 9 995 98 98 GLU N N 121.270 0.015 9 996 99 99 ILE H H 7.568 2.292 9 997 99 99 ILE HA H 3.999 0.000 9 998 99 99 ILE HB H 1.680 0.037 9 999 99 99 ILE HG12 H 0.817 0.000 9 1000 99 99 ILE HG13 H 0.817 0.000 9 1001 99 99 ILE HG2 H 0.708 0.000 9 1002 99 99 ILE HD1 H 0.520 0.000 9 1003 99 99 ILE C C 176.266 0.000 9 1004 99 99 ILE CA C 62.079 0.033 9 1005 99 99 ILE CB C 40.273 0.023 9 1006 99 99 ILE CG1 C 27.337 0.130 9 1007 99 99 ILE CG2 C 18.270 0.047 9 1008 99 99 ILE CD1 C 17.663 0.082 9 1009 99 99 ILE N N 122.575 0.013 9 1010 100 100 ALA H H 9.103 0.943 9 1011 100 100 ALA HA H 4.538 0.000 9 1012 100 100 ALA HB H 1.818 0.000 9 1013 100 100 ALA C C 175.504 0.000 9 1014 100 100 ALA CA C 47.513 0.173 9 1015 100 100 ALA CB C 7.721 0.046 9 1016 100 100 ALA N N 119.732 0.022 9 1017 101 101 GLU H H 9.778 2.462 9 1018 101 101 GLU HA H 3.909 0.000 9 1019 101 101 GLU HB2 H 2.346 0.000 9 1020 101 101 GLU HB3 H 2.283 0.000 9 1021 101 101 GLU HG2 H 2.386 0.022 9 1022 101 101 GLU HG3 H 2.329 0.022 9 1023 101 101 GLU C C 174.360 0.000 9 1024 101 101 GLU CA C 57.907 0.491 9 1025 101 101 GLU CB C 27.900 0.051 9 1026 101 101 GLU CG C 36.839 0.007 9 1027 101 101 GLU N N 123.217 0.009 9 1028 102 102 ALA H H 7.162 1.398 9 1029 102 102 ALA CA C 49.977 0.060 9 1030 102 102 ALA CB C 18.092 0.048 9 1031 102 102 ALA N N 121.517 0.007 9 1032 103 103 PRO HA H 5.113 0.000 9 1033 103 103 PRO HB2 H 2.012 0.003 9 1034 103 103 PRO HB3 H 1.952 0.012 9 1035 103 103 PRO HG2 H 0.634 0.000 9 1036 103 103 PRO HG3 H 0.587 0.000 9 1037 103 103 PRO HD2 H 4.464 0.000 9 1038 103 103 PRO HD3 H 4.417 0.000 9 1039 103 103 PRO C C 177.124 0.000 9 1040 103 103 PRO CA C 63.178 0.061 9 1041 103 103 PRO CB C 32.567 0.179 9 1042 103 103 PRO CG C 27.520 0.011 9 1043 104 104 GLN H H 7.926 1.844 9 1044 104 104 GLN HA H 3.905 0.000 9 1045 104 104 GLN HB2 H 2.059 0.059 9 1046 104 104 GLN HB3 H 2.007 0.046 9 1047 104 104 GLN HG2 H 2.334 0.000 9 1048 104 104 GLN HG3 H 2.279 0.000 9 1049 104 104 GLN HE21 H 7.478 0.000 9 1050 104 104 GLN HE22 H 6.743 0.000 9 1051 104 104 GLN C C 176.806 0.000 9 1052 104 104 GLN CA C 56.986 0.728 9 1053 104 104 GLN CB C 29.430 0.354 9 1054 104 104 GLN CG C 34.017 0.008 9 1055 104 104 GLN N N 115.664 0.000 9 1056 104 104 GLN NE2 N 111.890 0.001 9 1057 105 105 GLY H H 10.174 1.184 9 1058 105 105 GLY HA2 H 4.233 0.000 9 1059 105 105 GLY HA3 H 3.452 0.000 9 1060 105 105 GLY C C 175.853 0.000 9 1061 105 105 GLY CA C 44.554 0.049 9 1062 105 105 GLY N N 115.675 0.017 9 1063 106 106 SER H H 8.323 1.385 9 1064 106 106 SER CA C 61.782 0.042 9 1065 106 106 SER CB C 64.779 0.002 9 1066 106 106 SER N N 115.837 0.009 9 1067 108 108 PRO HA H 4.910 0.000 9 1068 108 108 PRO HB2 H 2.584 0.000 9 1069 108 108 PRO HB3 H 2.326 0.000 9 1070 108 108 PRO HG2 H 1.752 0.000 9 1071 108 108 PRO HG3 H 1.697 0.000 9 1072 108 108 PRO HD2 H 4.144 0.000 9 1073 108 108 PRO HD3 H 4.108 0.000 9 1074 108 108 PRO C C 178.490 0.000 9 1075 108 108 PRO CA C 57.188 0.020 9 1076 109 109 GLU H H 7.819 1.665 9 1077 109 109 GLU HA H 3.362 0.000 9 1078 109 109 GLU HB2 H 1.829 0.017 9 1079 109 109 GLU HB3 H 1.779 0.015 9 1080 109 109 GLU HG2 H 2.979 0.000 9 1081 109 109 GLU HG3 H 2.670 0.000 9 1082 109 109 GLU C C 178.045 0.000 9 1083 109 109 GLU CA C 60.878 0.027 9 1084 109 109 GLU CB C 29.024 0.047 9 1085 109 109 GLU CG C 37.181 0.153 9 1086 109 109 GLU N N 118.738 0.018 9 1087 110 110 ALA H H 7.329 1.226 9 1088 110 110 ALA HA H 4.226 0.000 9 1089 110 110 ALA HB H 1.400 0.000 9 1090 110 110 ALA C C 177.696 0.000 9 1091 110 110 ALA CA C 54.145 0.725 9 1092 110 110 ALA CB C 18.456 0.403 9 1093 110 110 ALA N N 119.461 0.016 9 1094 111 111 ALA H H 7.558 1.523 9 1095 111 111 ALA HB H 1.169 0.000 9 1096 111 111 ALA C C 177.108 0.000 9 1097 111 111 ALA CA C 52.171 0.028 9 1098 111 111 ALA CB C 18.131 1.254 9 1099 111 111 ALA N N 121.137 0.003 9 1100 112 112 GLU H H 6.797 1.403 9 1101 112 112 GLU HA H 4.319 0.000 9 1102 112 112 GLU HB2 H 2.485 0.388 9 1103 112 112 GLU HB3 H 2.423 0.385 9 1104 112 112 GLU HG2 H 2.494 0.000 9 1105 112 112 GLU HG3 H 2.436 0.000 9 1106 112 112 GLU C C 176.711 0.000 9 1107 112 112 GLU CA C 56.315 0.217 9 1108 112 112 GLU CB C 31.139 0.646 9 1109 112 112 GLU CG C 33.852 0.065 9 1110 112 112 GLU N N 122.166 0.020 9 1111 113 113 GLY H H 8.263 0.925 9 1112 113 113 GLY HA2 H 3.960 0.000 9 1113 113 113 GLY HA3 H 3.850 0.000 9 1114 113 113 GLY C C 173.915 0.000 9 1115 113 113 GLY CA C 45.447 0.138 9 1116 113 113 GLY N N 110.443 0.000 9 1117 114 114 VAL H H 6.455 2.616 9 1118 114 114 VAL HA H 3.960 0.000 9 1119 114 114 VAL HB H 3.174 0.000 9 1120 114 114 VAL HG1 H 1.470 0.000 9 1121 114 114 VAL C C 179.729 0.000 9 1122 114 114 VAL CA C 60.962 1.266 9 1123 114 114 VAL CB C 31.221 1.390 9 1124 114 114 VAL CG1 C 18.572 0.033 9 1125 114 114 VAL CG2 C 18.032 0.033 9 1126 114 114 VAL N N 119.769 0.022 9 1127 115 115 ILE H H 7.611 1.892 9 1128 115 115 ILE HA H 2.971 0.000 9 1129 115 115 ILE HB H 1.542 0.123 9 1130 115 115 ILE HG2 H 1.434 0.215 9 1131 115 115 ILE HD1 H 0.857 0.318 9 1132 115 115 ILE C C 175.536 0.000 9 1133 115 115 ILE CA C 57.711 0.125 9 1134 115 115 ILE CB C 41.556 1.928 9 1135 115 115 ILE CG1 C 28.293 0.038 9 1136 115 115 ILE CD1 C 21.729 0.047 9 1137 115 115 ILE N N 121.230 0.000 9 1138 116 116 ALA H H 7.534 1.623 9 1139 116 116 ALA HA H 4.085 0.000 9 1140 116 116 ALA HB H 1.427 0.000 9 1141 116 116 ALA C C 176.743 0.000 9 1142 116 116 ALA CA C 53.130 0.357 9 1143 116 116 ALA CB C 18.704 0.192 9 1144 116 116 ALA N N 125.433 0.016 9 1145 117 117 GLY H H 7.985 0.996 9 1146 117 117 GLY HA2 H 3.534 0.000 9 1147 117 117 GLY HA3 H 3.471 0.000 9 1148 117 117 GLY C C 172.994 0.000 9 1149 117 117 GLY CA C 45.324 0.051 9 1150 117 117 GLY N N 103.560 0.018 9 1151 118 118 ARG H H 7.244 1.426 9 1152 118 118 ARG CA C 52.390 0.001 9 1153 118 118 ARG CB C 33.129 0.058 9 1154 118 118 ARG N N 123.277 0.013 9 1155 119 119 PRO HA H 4.632 0.000 9 1156 119 119 PRO HB2 H 1.838 0.272 9 1157 119 119 PRO HB3 H 1.803 0.250 9 1158 119 119 PRO HG2 H 1.089 0.461 9 1159 119 119 PRO HG3 H 1.701 0.000 9 1160 119 119 PRO HD2 H 2.328 0.556 9 1161 119 119 PRO HD3 H 2.298 0.503 9 1162 119 119 PRO C C 179.411 0.000 9 1163 119 119 PRO CA C 59.293 0.015 9 1164 119 119 PRO CB C 29.754 0.055 9 1165 119 119 PRO CG C 24.006 0.017 9 1166 119 119 PRO CD C 36.265 0.012 9 1167 120 120 VAL H H 7.237 2.171 9 1168 120 120 VAL HA H 4.269 0.000 9 1169 120 120 VAL HB H 1.609 0.018 9 1170 120 120 VAL HG1 H 1.165 0.000 9 1171 120 120 VAL HG2 H 1.126 0.000 9 1172 120 120 VAL C C 178.363 0.000 9 1173 120 120 VAL CA C 63.931 0.111 9 1174 120 120 VAL CB C 29.861 0.605 9 1175 120 120 VAL CG1 C 26.578 0.001 9 1176 120 120 VAL CG2 C 26.788 0.074 9 1177 120 120 VAL N N 116.869 0.015 9 1178 121 121 ARG H H 6.894 1.137 9 1179 121 121 ARG HB2 H 1.917 0.010 9 1180 121 121 ARG HB3 H 1.859 0.004 9 1181 121 121 ARG CA C 63.651 0.016 9 1182 121 121 ARG CB C 31.479 0.001 9 1183 121 121 ARG N N 112.335 0.000 9 1184 123 123 ASN H H 3.119 0.000 9 1185 123 123 ASN HA H 3.874 0.000 9 1186 123 123 ASN HB2 H 2.310 0.000 9 1187 123 123 ASN HB3 H 2.232 0.000 9 1188 123 123 ASN C C 174.138 0.000 9 1189 123 123 ASN CA C 55.439 0.013 9 1190 123 123 ASN CB C 40.670 0.141 9 1191 124 124 SER H H 7.290 0.804 9 1192 124 124 SER HA H 4.198 0.000 9 1193 124 124 SER HB2 H 3.932 0.000 9 1194 124 124 SER HB3 H 3.893 0.000 9 1195 124 124 SER C C 175.234 0.000 9 1196 124 124 SER CA C 57.168 0.099 9 1197 124 124 SER CB C 64.619 0.030 9 1198 124 124 SER N N 116.418 0.007 9 1199 125 125 TRP H H 8.096 1.156 9 1200 125 125 TRP HA H 4.046 0.000 9 1201 125 125 TRP HB2 H 2.951 0.000 9 1202 125 125 TRP HB3 H 2.889 0.000 9 1203 125 125 TRP C C 174.106 0.000 9 1204 125 125 TRP CA C 57.629 0.242 9 1205 125 125 TRP CB C 32.354 0.478 9 1206 125 125 TRP CD1 C 128.184 0.000 9 1207 125 125 TRP CD2 C 127.963 0.000 9 1208 125 125 TRP CE2 C 137.571 0.000 9 1209 125 125 TRP N N 118.874 0.016 9 1210 126 126 GLU H H 7.465 2.148 9 1211 126 126 GLU HA H 4.187 0.000 9 1212 126 126 GLU HB2 H 2.044 0.076 9 1213 126 126 GLU HB3 H 2.003 0.056 9 1214 126 126 GLU HG2 H 2.145 0.008 9 1215 126 126 GLU HG3 H 2.094 0.010 9 1216 126 126 GLU C C 173.836 0.000 9 1217 126 126 GLU CA C 55.394 0.542 9 1218 126 126 GLU CB C 29.924 0.230 9 1219 126 126 GLU CG C 36.001 0.010 9 1220 126 126 GLU N N 124.548 0.044 9 1221 127 127 ALA H H 6.010 0.939 9 1222 127 127 ALA HA H 4.136 0.000 9 1223 127 127 ALA HB H 0.626 0.000 9 1224 127 127 ALA C C 175.377 0.000 9 1225 127 127 ALA CA C 50.506 0.794 9 1226 127 127 ALA CB C 23.179 0.383 9 1227 127 127 ALA N N 120.493 0.002 9 1228 128 128 ILE H H 7.350 2.421 9 1229 128 128 ILE HA H 5.097 0.000 9 1230 128 128 ILE HB H 2.169 0.408 9 1231 128 128 ILE HG12 H 3.034 0.000 9 1232 128 128 ILE HG13 H 3.034 0.000 9 1233 128 128 ILE HG2 H 2.479 0.000 9 1234 128 128 ILE HD1 H 1.544 0.000 9 1235 128 128 ILE C C 176.139 0.000 9 1236 128 128 ILE CA C 55.141 0.061 9 1237 128 128 ILE CB C 32.705 1.290 9 1238 128 128 ILE CG1 C 26.483 0.062 9 1239 128 128 ILE CG2 C 18.715 0.110 9 1240 128 128 ILE CD1 C 18.294 0.023 9 1241 128 128 ILE N N 118.272 0.005 9 1242 129 129 ILE H H 6.606 1.904 9 1243 129 129 ILE HA H 4.265 0.000 9 1244 129 129 ILE HB H 2.381 0.000 9 1245 129 129 ILE HG12 H 2.310 0.000 9 1246 129 129 ILE HG13 H 2.310 0.000 9 1247 129 129 ILE HG2 H 2.248 0.000 9 1248 129 129 ILE HD1 H 2.201 0.000 9 1249 129 129 ILE C C 175.694 0.000 9 1250 129 129 ILE CA C 60.381 0.048 9 1251 129 129 ILE CB C 40.570 2.108 9 1252 129 129 ILE CG1 C 29.786 0.017 9 1253 129 129 ILE CG2 C 23.340 0.066 9 1254 129 129 ILE CD1 C 11.523 0.227 9 1255 129 129 ILE N N 120.071 0.000 9 1256 130 130 TRP H H 7.999 1.064 9 1257 130 130 TRP HA H 4.429 0.000 9 1258 130 130 TRP HB2 H 2.138 0.061 9 1259 130 130 TRP HB3 H 2.037 0.025 9 1260 130 130 TRP C C 177.537 0.000 9 1261 130 130 TRP CA C 54.125 0.020 9 1262 130 130 TRP CB C 33.307 0.056 9 1263 130 130 TRP CD1 C 127.283 0.000 9 1264 130 130 TRP CD2 C 128.569 0.000 9 1265 130 130 TRP CE2 C 138.002 0.000 9 1266 130 130 TRP N N 115.528 0.014 9 1267 131 131 ASP H H 7.347 1.250 9 1268 131 131 ASP HA H 4.175 0.000 9 1269 131 131 ASP HB2 H 2.471 0.000 9 1270 131 131 ASP HB3 H 2.111 0.000 9 1271 131 131 ASP C C 179.268 0.000 9 1272 131 131 ASP CA C 62.254 0.093 9 1273 131 131 ASP CB C 39.590 0.197 9 1274 131 131 ASP N N 127.564 0.019 9 1275 132 132 TYR H H 6.827 1.225 9 1276 132 132 TYR HA H 4.230 0.000 9 1277 132 132 TYR HB2 H 3.776 0.000 9 1278 132 132 TYR HB3 H 3.729 0.000 9 1279 132 132 TYR C C 173.979 0.000 9 1280 132 132 TYR CA C 59.631 1.384 9 1281 132 132 TYR CB C 42.265 0.708 9 1282 132 132 TYR CG C 124.435 0.000 9 1283 132 132 TYR CD1 C 133.330 0.000 9 1284 132 132 TYR CD2 C 133.065 0.000 9 1285 132 132 TYR CE1 C 114.029 0.041 9 1286 132 132 TYR CE2 C 116.396 0.000 9 1287 132 132 TYR N N 118.241 0.089 9 1288 133 133 PHE H H 7.450 0.984 9 1289 133 133 PHE HA H 5.097 0.000 9 1290 133 133 PHE HB2 H 3.149 0.102 9 1291 133 133 PHE HB3 H 3.109 0.070 9 1292 133 133 PHE C C 174.011 0.000 9 1293 133 133 PHE CA C 52.361 0.278 9 1294 133 133 PHE CB C 43.232 0.457 9 1295 133 133 PHE CG C 130.800 0.000 9 1296 133 133 PHE CD1 C 133.192 0.007 9 1297 133 133 PHE CD2 C 133.538 0.000 9 1298 133 133 PHE CE1 C 130.474 0.000 9 1299 133 133 PHE CE2 C 130.158 0.000 9 1300 133 133 PHE CZ C 121.580 0.000 9 1301 133 133 PHE N N 123.214 0.000 9 1302 134 134 TYR H H 7.503 1.024 9 1303 134 134 TYR HA H 3.854 0.000 9 1304 134 134 TYR HB2 H 2.681 0.012 9 1305 134 134 TYR HB3 H 2.587 0.030 9 1306 134 134 TYR C C 177.680 0.000 9 1307 134 134 TYR CA C 61.277 0.101 9 1308 134 134 TYR CB C 40.169 0.773 9 1309 134 134 TYR CG C 124.660 0.000 9 1310 134 134 TYR CD1 C 133.159 0.000 9 1311 134 134 TYR CD2 C 133.465 0.000 9 1312 134 134 TYR CE1 C 114.294 0.000 9 1313 134 134 TYR CE2 C 117.260 0.000 9 1314 134 134 TYR N N 118.628 0.006 9 1315 135 135 TYR H H 7.314 0.988 9 1316 135 135 TYR HA H 4.120 0.000 9 1317 135 135 TYR HB2 H 3.362 0.000 9 1318 135 135 TYR HB3 H 2.794 0.305 9 1319 135 135 TYR C C 180.905 0.000 9 1320 135 135 TYR CA C 54.667 0.450 9 1321 135 135 TYR CB C 41.162 1.882 9 1322 135 135 TYR CG C 124.988 0.006 9 1323 135 135 TYR CD1 C 133.324 0.000 9 1324 135 135 TYR CD2 C 133.174 0.000 9 1325 135 135 TYR CE1 C 115.839 0.025 9 1326 135 135 TYR CE2 C 117.719 0.006 9 1327 135 135 TYR N N 119.629 0.000 9 1328 136 136 ALA H H 7.536 1.452 9 1329 136 136 ALA HA H 4.316 0.000 9 1330 136 136 ALA HB H 1.892 0.000 9 1331 136 136 ALA C C 180.428 0.000 9 1332 136 136 ALA CA C 55.115 0.082 9 1333 136 136 ALA CB C 17.772 0.058 9 1334 136 136 ALA N N 122.808 0.002 9 1335 137 137 ASP H H 8.500 1.489 9 1336 137 137 ASP HA H 4.652 0.000 9 1337 137 137 ASP HB2 H 2.901 0.000 9 1338 137 137 ASP HB3 H 2.721 0.000 9 1339 137 137 ASP C C 175.409 0.000 9 1340 137 137 ASP CA C 54.963 0.235 9 1341 137 137 ASP CB C 40.412 0.753 9 1342 137 137 ASP N N 122.815 0.004 9 1343 138 138 GLU H H 7.556 1.376 9 1344 138 138 GLU CA C 54.640 0.171 9 1345 138 138 GLU CB C 28.364 1.531 9 1346 138 138 GLU CG C 30.319 0.038 9 1347 138 138 GLU N N 118.863 0.006 9 1348 139 139 VAL H H 8.059 0.004 9 1349 139 139 VAL N N 118.076 0.000 9 1350 141 141 PRO HA H 3.956 0.000 9 1351 141 141 PRO HB2 H 2.385 0.000 9 1352 141 141 PRO HB3 H 2.307 0.000 9 1353 141 141 PRO HG2 H 2.064 0.000 9 1354 141 141 PRO HG3 H 2.017 0.000 9 1355 141 141 PRO HD2 H 2.940 0.000 9 1356 141 141 PRO HD3 H 2.885 0.000 9 1357 141 141 PRO C C 173.931 0.000 9 1358 141 141 PRO CA C 59.934 0.031 9 1359 141 141 PRO CB C 28.854 0.107 9 1360 141 141 PRO CG C 19.242 0.028 9 1361 141 141 PRO CD C 52.468 0.000 9 1362 142 142 VAL H H 6.920 2.248 9 1363 142 142 VAL HA H 4.155 0.000 9 1364 142 142 VAL HB H 2.131 0.238 9 1365 142 142 VAL HG1 H 0.360 0.000 9 1366 142 142 VAL HG2 H 0.313 0.000 9 1367 142 142 VAL C C 178.141 0.000 9 1368 142 142 VAL CA C 58.394 0.345 9 1369 142 142 VAL CB C 32.510 0.484 9 1370 142 142 VAL CG1 C 18.649 0.017 9 1371 142 142 VAL CG2 C 18.445 0.192 9 1372 142 142 VAL N N 119.820 0.000 9 1373 143 143 ASP H H 7.204 1.171 9 1374 143 143 ASP HA H 5.078 0.000 9 1375 143 143 ASP HB2 H 2.924 0.000 9 1376 143 143 ASP HB3 H 2.627 0.000 9 1377 143 143 ASP C C 176.838 0.000 9 1378 143 143 ASP CA C 54.362 0.301 9 1379 143 143 ASP CB C 42.007 0.230 9 1380 143 143 ASP N N 118.613 0.000 9 1381 144 144 TRP H H 7.504 0.610 9 1382 144 144 TRP CA C 54.946 0.000 9 1383 144 144 TRP CB C 29.552 0.024 9 1384 144 144 TRP CD1 C 128.316 0.000 9 1385 144 144 TRP CD2 C 128.808 0.000 9 1386 144 144 TRP CE2 C 139.309 0.000 9 1387 144 144 TRP N N 123.274 0.003 9 1388 146 146 THR H H 2.709 1.470 9 1389 146 146 THR HA H 4.847 0.000 9 1390 146 146 THR HB H 4.179 0.000 9 1391 146 146 THR HG2 H 0.169 0.000 9 1392 146 146 THR C C 176.171 0.000 9 1393 146 146 THR CA C 66.791 0.008 9 1394 146 146 THR CB C 68.865 0.045 9 1395 146 146 THR CG2 C 22.242 0.014 9 1396 147 147 LYS H H 7.555 2.441 9 1397 147 147 LYS HA H 4.628 0.000 9 1398 147 147 LYS HB2 H 1.853 0.000 9 1399 147 147 LYS HB3 H 1.798 0.000 9 1400 147 147 LYS HG2 H 0.962 0.000 9 1401 147 147 LYS HG3 H 0.907 0.000 9 1402 147 147 LYS HD2 H 1.415 0.000 9 1403 147 147 LYS HD3 H 1.353 0.000 9 1404 147 147 LYS HE2 H 3.201 0.048 9 1405 147 147 LYS HE3 H 3.108 0.099 9 1406 147 147 LYS C C 173.407 0.000 9 1407 147 147 LYS CA C 56.469 2.228 9 1408 147 147 LYS CB C 32.181 0.797 9 1409 147 147 LYS CG C 19.461 0.096 9 1410 147 147 LYS CD C 26.613 0.027 9 1411 147 147 LYS CE C 43.543 0.000 9 1412 147 147 LYS N N 117.774 0.016 9 1413 148 148 HIS H H 7.512 0.941 9 1414 148 148 HIS HA H 3.835 0.000 9 1415 148 148 HIS HB2 H 2.979 0.000 9 1416 148 148 HIS HB3 H 2.541 0.000 9 1417 148 148 HIS C C 176.076 0.000 9 1418 148 148 HIS CA C 61.476 0.503 9 1419 148 148 HIS CB C 31.803 0.627 9 1420 148 148 HIS CG C 130.221 0.000 9 1421 148 148 HIS CD2 C 119.368 0.000 9 1422 148 148 HIS CE1 C 137.628 0.000 9 1423 148 148 HIS N N 120.212 0.007 9 1424 149 149 ILE H H 7.404 2.295 9 1425 149 149 ILE HA H 3.807 0.000 9 1426 149 149 ILE HB H 2.283 0.000 9 1427 149 149 ILE HG12 H 1.415 0.000 9 1428 149 149 ILE HG13 H 1.415 0.000 9 1429 149 149 ILE HG2 H 1.361 0.000 9 1430 149 149 ILE HD1 H 0.954 0.000 9 1431 149 149 ILE C C 177.696 0.000 9 1432 149 149 ILE CA C 54.027 0.209 9 1433 149 149 ILE CB C 41.844 0.489 9 1434 149 149 ILE CG1 C 27.957 0.014 9 1435 149 149 ILE CG2 C 14.447 0.133 9 1436 149 149 ILE CD1 C 13.987 0.073 9 1437 149 149 ILE N N 119.860 0.007 9 1438 150 150 GLU H H 7.627 1.528 9 1439 150 150 GLU HA H 4.401 0.000 9 1440 150 150 GLU HB2 H 1.586 0.096 9 1441 150 150 GLU HB3 H 1.512 0.107 9 1442 150 150 GLU HG2 H 2.549 0.000 9 1443 150 150 GLU HG3 H 2.510 0.000 9 1444 150 150 GLU C C 178.125 0.000 9 1445 150 150 GLU CA C 55.164 0.032 9 1446 150 150 GLU CB C 27.105 0.239 9 1447 150 150 GLU CG C 28.011 0.038 9 1448 150 150 GLU N N 121.315 0.000 9 1449 151 151 SER H H 7.826 1.305 9 1450 151 151 SER HA H 4.464 0.000 9 1451 151 151 SER HB2 H 4.276 0.000 9 1452 151 151 SER HB3 H 3.854 0.000 9 1453 151 151 SER C C 174.074 0.000 9 1454 151 151 SER CA C 64.553 0.917 9 1455 151 151 SER CB C 66.715 2.431 9 1456 151 151 SER N N 115.263 0.000 9 1457 152 152 TYR H H 6.981 1.088 9 1458 152 152 TYR HA H 4.269 0.000 9 1459 152 152 TYR HB2 H 3.002 0.000 9 1460 152 152 TYR HB3 H 2.948 0.000 9 1461 152 152 TYR C C 178.776 0.000 9 1462 152 152 TYR CA C 61.487 0.103 9 1463 152 152 TYR CB C 40.390 1.114 9 1464 152 152 TYR CG C 123.287 0.000 9 1465 152 152 TYR CD1 C 133.511 0.000 9 1466 152 152 TYR CD2 C 133.202 0.000 9 1467 152 152 TYR CE1 C 113.745 0.000 9 1468 152 152 TYR CE2 C 118.303 0.000 9 1469 152 152 TYR N N 122.104 0.000 9 1470 153 153 ARG H H 7.397 1.789 9 1471 153 153 ARG HA H 4.992 0.000 9 1472 153 153 ARG HB2 H 1.962 0.220 9 1473 153 153 ARG HB3 H 1.228 0.000 9 1474 153 153 ARG HG2 H 0.509 0.000 9 1475 153 153 ARG HG3 H 0.454 0.000 9 1476 153 153 ARG HD2 H 2.744 0.000 9 1477 153 153 ARG HD3 H 2.690 0.000 9 1478 153 153 ARG C C 177.156 0.000 9 1479 153 153 ARG CA C 62.719 0.366 9 1480 153 153 ARG CB C 32.813 0.413 9 1481 153 153 ARG CG C 27.640 0.096 9 1482 153 153 ARG CD C 38.669 0.084 9 1483 153 153 ARG N N 121.744 0.012 9 1484 154 154 LEU H H 7.571 2.265 9 1485 154 154 LEU HB2 H 0.821 0.000 9 1486 154 154 LEU HB3 H 0.774 0.000 9 1487 154 154 LEU HG H 1.258 0.377 9 1488 154 154 LEU HD1 H 0.638 0.401 9 1489 154 154 LEU HD2 H 0.659 0.362 9 1490 154 154 LEU C C 174.392 0.000 9 1491 154 154 LEU CA C 58.208 0.285 9 1492 154 154 LEU CB C 35.789 0.253 9 1493 154 154 LEU CG C 21.380 0.007 9 1494 154 154 LEU CD1 C 20.976 0.006 9 1495 154 154 LEU CD2 C 20.872 0.104 9 1496 154 154 LEU N N 116.096 0.002 9 1497 155 155 ALA H H 8.105 1.313 9 1498 155 155 ALA HA H 3.628 0.000 9 1499 155 155 ALA HB H 1.603 0.000 9 1500 155 155 ALA C C 178.585 0.000 9 1501 155 155 ALA CA C 55.190 0.109 9 1502 155 155 ALA CB C 17.925 0.098 9 1503 155 155 ALA N N 123.573 0.000 9 1504 156 156 CYS H H 7.932 1.367 9 1505 156 156 CYS HA H 3.987 0.000 9 1506 156 156 CYS HB2 H 2.222 0.244 9 1507 156 156 CYS HB3 H 2.125 0.163 9 1508 156 156 CYS C C 178.141 0.000 9 1509 156 156 CYS CA C 63.754 0.038 9 1510 156 156 CYS CB C 26.884 0.062 9 1511 156 156 CYS N N 115.068 0.007 9 1512 157 157 THR H H 7.630 1.738 9 1513 157 157 THR HA H 4.132 0.000 9 1514 157 157 THR HB H 3.811 0.000 9 1515 157 157 THR HG2 H 1.061 0.047 9 1516 157 157 THR C C 175.885 0.000 9 1517 157 157 THR CA C 65.772 0.026 9 1518 157 157 THR CB C 69.054 0.082 9 1519 157 157 THR CG2 C 21.272 0.020 9 1520 157 157 THR N N 115.602 0.001 9 1521 158 158 SER H H 7.055 0.877 9 1522 158 158 SER CA C 61.943 0.008 9 1523 158 158 SER CB C 62.364 0.013 9 1524 158 158 SER N N 117.572 0.016 9 1525 159 159 LEU H H 1.710 1.477 9 1526 159 159 LEU HA H 3.944 0.000 9 1527 159 159 LEU HB2 H 1.107 0.133 9 1528 159 159 LEU HB3 H 1.091 0.121 9 1529 159 159 LEU HG H 1.465 0.116 9 1530 159 159 LEU HD1 H 0.534 0.186 9 1531 159 159 LEU HD2 H 0.567 0.144 9 1532 159 159 LEU C C 177.537 0.000 9 1533 159 159 LEU CA C 56.698 0.063 9 1534 159 159 LEU CB C 42.871 0.038 9 1535 159 159 LEU CG C 27.409 0.055 9 1536 159 159 LEU CD1 C 26.755 0.066 9 1537 159 159 LEU CD2 C 26.704 0.235 9 1538 160 160 GLY H H 7.429 0.514 9 1539 160 160 GLY HA2 H 3.585 0.000 9 1540 160 160 GLY HA3 H 4.538 0.000 9 1541 160 160 GLY C C 173.598 0.000 9 1542 160 160 GLY CA C 43.999 0.040 9 1543 160 160 GLY N N 107.140 0.007 9 1544 161 161 ALA H H 7.832 1.796 9 1545 161 161 ALA HA H 3.893 0.000 9 1546 161 161 ALA HB H 1.423 0.000 9 1547 161 161 ALA C C 180.110 0.000 9 1548 161 161 ALA CA C 55.919 0.071 9 1549 161 161 ALA CB C 18.935 0.094 9 1550 161 161 ALA N N 125.075 0.007 9 1551 162 162 GLU H H 8.110 2.033 9 1552 162 162 GLU HA H 4.104 0.000 9 1553 162 162 GLU HB2 H 1.314 0.000 9 1554 162 162 GLU HB3 H 1.259 0.000 9 1555 162 162 GLU HG2 H 2.412 0.025 9 1556 162 162 GLU HG3 H 2.314 0.000 9 1557 162 162 GLU C C 179.348 0.000 9 1558 162 162 GLU CA C 60.178 0.052 9 1559 162 162 GLU CB C 29.001 0.059 9 1560 162 162 GLU CG C 36.786 0.008 9 1561 162 162 GLU N N 117.667 0.022 9 1562 163 163 LYS H H 7.114 2.086 9 1563 163 163 LYS HA H 4.331 0.000 9 1564 163 163 LYS HB2 H 1.869 0.000 9 1565 163 163 LYS HB3 H 1.783 0.000 9 1566 163 163 LYS HG2 H 0.878 0.003 9 1567 163 163 LYS HG3 H 0.829 0.003 9 1568 163 163 LYS HD2 H 1.144 0.213 9 1569 163 163 LYS HD3 H 1.054 0.170 9 1570 163 163 LYS HE2 H 3.120 0.000 9 1571 163 163 LYS HE3 H 3.065 0.000 9 1572 163 163 LYS C C 179.888 0.000 9 1573 163 163 LYS CA C 59.218 0.024 9 1574 163 163 LYS CB C 32.707 0.059 9 1575 163 163 LYS CG C 23.638 0.004 9 1576 163 163 LYS CD C 26.666 0.017 9 1577 163 163 LYS CE C 42.724 0.168 9 1578 163 163 LYS N N 119.727 0.000 9 1579 164 164 VAL H H 7.539 1.914 9 1580 164 164 VAL HA H 3.604 0.000 9 1581 164 164 VAL HB H 2.029 0.346 9 1582 164 164 VAL HG1 H 1.173 0.000 9 1583 164 164 VAL HG2 H 1.148 0.019 9 1584 164 164 VAL C C 177.537 0.000 9 1585 164 164 VAL CA C 67.872 0.012 9 1586 164 164 VAL CB C 31.914 0.098 9 1587 164 164 VAL CG1 C 24.890 0.061 9 1588 164 164 VAL CG2 C 21.702 0.007 9 1589 164 164 VAL N N 120.464 0.000 9 1590 165 165 GLU H H 7.465 1.435 9 1591 165 165 GLU HA H 4.237 0.000 9 1592 165 165 GLU HB2 H 2.228 0.000 9 1593 165 165 GLU HB3 H 2.174 0.000 9 1594 165 165 GLU HG2 H 2.504 0.007 9 1595 165 165 GLU HG3 H 2.442 0.005 9 1596 165 165 GLU C C 179.920 0.000 9 1597 165 165 GLU CA C 59.100 0.039 9 1598 165 165 GLU CB C 28.863 0.059 9 1599 165 165 GLU CG C 35.673 0.001 9 1600 165 165 GLU N N 117.925 0.000 9 1601 166 166 VAL H H 7.042 1.776 9 1602 166 166 VAL HA H 4.261 0.000 9 1603 166 166 VAL HB H 2.213 0.000 9 1604 166 166 VAL HG1 H 1.259 0.000 9 1605 166 166 VAL HG2 H 1.212 0.000 9 1606 166 166 VAL C C 175.885 0.000 9 1607 166 166 VAL CA C 58.262 0.521 9 1608 166 166 VAL CB C 31.526 0.762 9 1609 166 166 VAL CG1 C 22.793 0.003 9 1610 166 166 VAL CG2 C 21.209 0.001 9 1611 166 166 VAL N N 121.588 0.002 9 1612 167 167 LEU H H 7.034 2.332 9 1613 167 167 LEU HA H 4.499 0.000 9 1614 167 167 LEU HB2 H 1.566 0.252 9 1615 167 167 LEU HB3 H 1.469 0.189 9 1616 167 167 LEU HG H 1.470 0.000 9 1617 167 167 LEU HD1 H 1.262 0.047 9 1618 167 167 LEU HD2 H 1.194 0.026 9 1619 167 167 LEU C C 178.840 0.000 9 1620 167 167 LEU CA C 58.088 0.090 9 1621 167 167 LEU CB C 42.937 0.014 9 1622 167 167 LEU CG C 36.284 0.050 9 1623 167 167 LEU CD1 C 26.765 0.129 9 1624 167 167 LEU CD2 C 26.736 0.088 9 1625 167 167 LEU N N 122.435 0.008 9 1626 168 168 ARG H H 8.575 1.919 9 1627 168 168 ARG HA H 3.284 0.000 9 1628 168 168 ARG HB2 H 2.090 0.109 9 1629 168 168 ARG HB3 H 1.767 0.000 9 1630 168 168 ARG HG2 H 1.259 0.000 9 1631 168 168 ARG HG3 H 1.204 0.000 9 1632 168 168 ARG HD2 H 3.135 0.083 9 1633 168 168 ARG HD3 H 3.093 0.052 9 1634 168 168 ARG C C 178.458 0.000 9 1635 168 168 ARG CA C 59.433 0.021 9 1636 168 168 ARG CB C 30.004 0.043 9 1637 168 168 ARG CG C 26.901 0.007 9 1638 168 168 ARG CD C 43.029 0.008 9 1639 168 168 ARG N N 121.583 0.008 9 1640 169 169 ALA H H 7.672 1.232 9 1641 169 169 ALA HA H 4.081 0.000 9 1642 169 169 ALA HB H 1.486 0.000 9 1643 169 169 ALA C C 180.603 0.000 9 1644 169 169 ALA CA C 55.961 1.898 9 1645 169 169 ALA CB C 18.029 0.094 9 1646 169 169 ALA N N 121.124 0.004 9 1647 170 170 ALA H H 7.339 1.195 9 1648 170 170 ALA HA H 4.144 0.000 9 1649 170 170 ALA HB H 1.752 0.000 9 1650 170 170 ALA C C 175.250 0.000 9 1651 170 170 ALA CA C 59.724 0.440 9 1652 170 170 ALA CB C 18.688 0.132 9 1653 170 170 ALA N N 120.810 0.000 9 1654 171 171 PHE H H 7.156 0.792 9 1655 171 171 PHE HA H 4.456 0.000 9 1656 171 171 PHE HB2 H 2.875 0.059 9 1657 171 171 PHE HB3 H 2.851 0.037 9 1658 171 171 PHE C C 175.043 0.000 9 1659 171 171 PHE CA C 57.064 0.055 9 1660 171 171 PHE CB C 40.724 0.037 9 1661 171 171 PHE CG C 134.865 0.000 9 1662 171 171 PHE CD1 C 132.923 0.000 9 1663 171 171 PHE CD2 C 131.680 0.000 9 1664 171 171 PHE CE1 C 129.688 0.000 9 1665 171 171 PHE CE2 C 130.801 0.000 9 1666 171 171 PHE CZ C 121.945 0.018 9 1667 171 171 PHE N N 118.133 0.013 9 1668 172 172 ARG H H 7.192 2.057 9 1669 172 172 ARG HA H 4.038 0.000 9 1670 172 172 ARG HB2 H 1.939 0.000 9 1671 172 172 ARG HB3 H 1.896 0.000 9 1672 172 172 ARG HG2 H 2.090 0.216 9 1673 172 172 ARG HG3 H 2.038 0.239 9 1674 172 172 ARG HD2 H 1.640 0.748 9 1675 172 172 ARG HD3 H 1.504 0.680 9 1676 172 172 ARG C C 178.141 0.000 9 1677 172 172 ARG CA C 57.071 1.036 9 1678 172 172 ARG CB C 30.647 0.097 9 1679 172 172 ARG CG C 30.235 0.014 9 1680 172 172 ARG CD C 44.175 0.008 9 1681 172 172 ARG N N 115.045 0.014 9 1682 173 173 SER H H 7.495 0.871 9 1683 173 173 SER HA H 5.644 0.000 9 1684 173 173 SER HB2 H 3.987 0.000 9 1685 173 173 SER HB3 H 3.925 0.000 9 1686 173 173 SER C C 175.027 0.000 9 1687 173 173 SER CA C 59.908 0.048 9 1688 173 173 SER CB C 63.572 0.072 9 1689 173 173 SER N N 113.025 0.011 9 1690 174 174 ARG H H 6.697 1.607 9 1691 174 174 ARG HA H 5.113 0.000 9 1692 174 174 ARG HB2 H 1.626 0.000 9 1693 174 174 ARG HB3 H 1.576 0.000 9 1694 174 174 ARG HG2 H 1.941 0.242 9 1695 174 174 ARG HG3 H 1.925 0.224 9 1696 174 174 ARG HD2 H 3.055 0.290 9 1697 174 174 ARG HD3 H 2.946 0.252 9 1698 174 174 ARG C C 176.362 0.000 9 1699 174 174 ARG CA C 56.800 0.078 9 1700 174 174 ARG CB C 30.218 0.070 9 1701 174 174 ARG CG C 28.848 0.005 9 1702 174 174 ARG CD C 41.252 0.011 9 1703 174 174 ARG N N 121.117 0.006 9 1704 175 175 TYR H H 7.336 0.979 9 1705 175 175 TYR HA H 4.597 0.000 9 1706 175 175 TYR HB2 H 2.961 0.117 9 1707 175 175 TYR HB3 H 2.838 0.021 9 1708 175 175 TYR C C 179.824 0.000 9 1709 175 175 TYR CA C 57.716 0.080 9 1710 175 175 TYR CB C 41.419 0.315 9 1711 175 175 TYR CG C 124.003 0.000 9 1712 175 175 TYR CD1 C 133.317 0.000 9 1713 175 175 TYR CD2 C 133.112 0.000 9 1714 175 175 TYR CE1 C 116.204 0.004 9 1715 175 175 TYR CE2 C 117.884 0.000 9 1716 175 175 TYR N N 119.862 0.007 9 1717 176 176 ALA H H 8.587 1.750 9 1718 176 176 ALA HA H 4.175 0.000 9 1719 176 176 ALA HB H 1.455 0.000 9 1720 176 176 ALA C C 180.364 0.000 9 1721 176 176 ALA CA C 54.358 0.229 9 1722 176 176 ALA CB C 18.980 0.212 9 1723 176 176 ALA N N 123.106 0.007 9 1724 177 177 ALA H H 8.130 1.485 9 1725 177 177 ALA HA H 3.901 0.000 9 1726 177 177 ALA HB H 1.658 0.000 9 1727 177 177 ALA C C 180.269 0.000 9 1728 177 177 ALA CA C 55.604 0.025 9 1729 177 177 ALA CB C 17.744 0.055 9 1730 177 177 ALA N N 122.834 0.006 9 1731 178 178 LEU H H 7.895 2.517 9 1732 178 178 LEU HA H 4.198 0.000 9 1733 178 178 LEU HB2 H 1.891 0.437 9 1734 178 178 LEU HB3 H 1.785 0.427 9 1735 178 178 LEU HG H 2.697 0.000 9 1736 178 178 LEU HD1 H 2.651 0.000 9 1737 178 178 LEU HD2 H 2.596 0.000 9 1738 178 178 LEU C C 180.650 0.000 9 1739 178 178 LEU CA C 57.577 0.035 9 1740 178 178 LEU CB C 40.097 0.076 9 1741 178 178 LEU CG C 28.725 0.021 9 1742 178 178 LEU CD1 C 14.950 0.095 9 1743 178 178 LEU CD2 C 14.626 0.069 9 1744 178 178 LEU N N 121.337 0.017 9 1745 179 179 GLU H H 7.191 1.255 9 1746 179 179 GLU HA H 3.940 0.000 9 1747 179 179 GLU HB2 H 1.017 0.000 9 1748 179 179 GLU HB3 H 0.970 0.000 9 1749 179 179 GLU HG2 H 1.431 0.000 9 1750 179 179 GLU HG3 H 1.361 0.000 9 1751 179 179 GLU C C 174.249 0.000 9 1752 179 179 GLU CA C 59.117 0.071 9 1753 179 179 GLU CB C 30.855 0.670 9 1754 179 179 GLU CG C 41.485 0.023 9 1755 179 179 GLU N N 119.478 0.003 9 1756 180 180 HIS H H 7.711 1.051 9 1757 180 180 HIS HB2 H 3.056 0.008 9 1758 180 180 HIS HB3 H 2.996 0.003 9 1759 180 180 HIS CA C 60.242 0.056 9 1760 180 180 HIS CB C 30.335 0.009 9 1761 180 180 HIS CG C 131.384 0.000 9 1762 180 180 HIS CD2 C 119.114 0.033 9 1763 180 180 HIS CE1 C 137.429 0.000 9 1764 180 180 HIS N N 120.736 0.000 9 1765 181 181 HIS H H 7.151 0.910 9 1766 181 181 HIS HA H 4.257 0.000 9 1767 181 181 HIS HB2 H 2.381 0.000 9 1768 181 181 HIS HB3 H 2.076 0.000 9 1769 181 181 HIS C C 176.775 0.000 9 1770 181 181 HIS CA C 54.994 0.013 9 1771 181 181 HIS CB C 32.688 0.033 9 1772 181 181 HIS CG C 130.734 0.000 9 1773 181 181 HIS CD2 C 119.953 0.000 9 1774 181 181 HIS CE1 C 137.269 0.000 9 1775 182 182 HIS H H 8.665 1.555 9 1776 182 182 HIS HB2 H 2.942 0.002 9 1777 182 182 HIS HB3 H 2.892 0.006 9 1778 182 182 HIS CA C 58.601 0.001 9 1779 182 182 HIS CB C 29.649 0.016 9 1780 182 182 HIS CG C 129.379 0.000 9 1781 182 182 HIS CD2 C 120.388 0.000 9 1782 182 182 HIS CE1 C 136.548 0.000 9 1783 182 182 HIS N N 127.775 0.015 9 1784 183 183 HIS H H 6.797 0.764 9 1785 183 183 HIS HA H 4.226 0.000 9 1786 183 183 HIS HB2 H 2.658 0.000 9 1787 183 183 HIS HB3 H 2.619 0.000 9 1788 183 183 HIS C C 174.900 0.000 9 1789 183 183 HIS CA C 53.364 0.068 9 1790 183 183 HIS CB C 33.634 0.019 9 1791 183 183 HIS CG C 130.186 0.000 9 1792 183 183 HIS CD2 C 121.188 0.000 9 1793 183 183 HIS CE1 C 136.388 0.000 9 1794 184 184 HIS H H 7.329 1.198 9 1795 184 184 HIS HA H 3.893 0.000 9 1796 184 184 HIS HB2 H 2.986 0.352 9 1797 184 184 HIS HB3 H 2.338 0.000 9 1798 184 184 HIS C C 175.980 0.000 9 1799 184 184 HIS CA C 53.068 0.046 9 1800 184 184 HIS CB C 30.261 0.211 9 1801 184 184 HIS CG C 129.761 0.000 9 1802 184 184 HIS CD2 C 121.466 0.008 9 1803 184 184 HIS CE1 C 136.249 0.000 9 1804 184 184 HIS N N 124.778 0.000 9 1805 185 185 HIS H H 7.280 1.350 9 1806 185 185 HIS HB2 H 2.905 0.009 9 1807 185 185 HIS HB3 H 2.873 0.020 9 1808 185 185 HIS CA C 57.385 0.150 9 1809 185 185 HIS CB C 27.584 0.096 9 1810 185 185 HIS CG C 130.980 0.000 9 1811 185 185 HIS CD2 C 119.826 0.000 9 1812 185 185 HIS CE1 C 136.240 0.003 9 1813 185 185 HIS N N 124.988 0.005 9 stop_ save_