data_17390 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of de novo designed protein, P-loop NTPase fold, Northeast Structural Genomics Consortium Target OR32 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Gaohua . . 2 Koga Nobuyasu . . 3 Koga Rie . . 4 Xiao Rong . . 5 Hamilton Keith . . 6 Janjua Haleema . . 7 Tong Saichu . . 8 Acton Thomas B. . 9 Everett John . . 10 Baker David . . 11 Montelione Gaetano T. . stop_ _BMRB_accession_number 17390 _BMRB_flat_file_name bmr17390.str _Entry_type original _Submission_date 2010-12-31 _Accession_date 2010-12-31 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1009 "13C chemical shifts" 584 "15N chemical shifts" 173 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-01-24 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Northeast Structural Genomics Consortium Target OR32' _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 Liu Gaohua . . 2 Koga Nobuyasu . . 3 Koga Rie . . 4 Xiao Rong . . 5 Hamilton Keith . . 6 Janjua Haleema . . 7 Tong Saichu . . 8 Acton Thomas B. . 9 Everett John . . 10 Baker David . . 11 Montelione Gaetano T. . stop_ _Journal_abbreviation 'To be published' _Journal_volume . _Journal_issue . _Journal_CSD . _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 OR32 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label OR32 $OR32 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_OR32 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common OR32 _Molecular_mass 19701.238 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 162 _Mol_residue_sequence ; MSQIFVVFSSDPEILKEIVR EIKRQGVRVVLLYSDQDEKR RRERLEEFEKQGVDVRTVED KEDFRENIREIWERYPQLDV VVIVTTDDKEWIKDFIEEAK ERGVEVFVVYNNKDDDRRKE AQQEFRSDGVDVRTVSDKEE LIEQVRRFVRKVGSLEHHHH HH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 GLN 4 ILE 5 PHE 6 VAL 7 VAL 8 PHE 9 SER 10 SER 11 ASP 12 PRO 13 GLU 14 ILE 15 LEU 16 LYS 17 GLU 18 ILE 19 VAL 20 ARG 21 GLU 22 ILE 23 LYS 24 ARG 25 GLN 26 GLY 27 VAL 28 ARG 29 VAL 30 VAL 31 LEU 32 LEU 33 TYR 34 SER 35 ASP 36 GLN 37 ASP 38 GLU 39 LYS 40 ARG 41 ARG 42 ARG 43 GLU 44 ARG 45 LEU 46 GLU 47 GLU 48 PHE 49 GLU 50 LYS 51 GLN 52 GLY 53 VAL 54 ASP 55 VAL 56 ARG 57 THR 58 VAL 59 GLU 60 ASP 61 LYS 62 GLU 63 ASP 64 PHE 65 ARG 66 GLU 67 ASN 68 ILE 69 ARG 70 GLU 71 ILE 72 TRP 73 GLU 74 ARG 75 TYR 76 PRO 77 GLN 78 LEU 79 ASP 80 VAL 81 VAL 82 VAL 83 ILE 84 VAL 85 THR 86 THR 87 ASP 88 ASP 89 LYS 90 GLU 91 TRP 92 ILE 93 LYS 94 ASP 95 PHE 96 ILE 97 GLU 98 GLU 99 ALA 100 LYS 101 GLU 102 ARG 103 GLY 104 VAL 105 GLU 106 VAL 107 PHE 108 VAL 109 VAL 110 TYR 111 ASN 112 ASN 113 LYS 114 ASP 115 ASP 116 ASP 117 ARG 118 ARG 119 LYS 120 GLU 121 ALA 122 GLN 123 GLN 124 GLU 125 PHE 126 ARG 127 SER 128 ASP 129 GLY 130 VAL 131 ASP 132 VAL 133 ARG 134 THR 135 VAL 136 SER 137 ASP 138 LYS 139 GLU 140 GLU 141 LEU 142 ILE 143 GLU 144 GLN 145 VAL 146 ARG 147 ARG 148 PHE 149 VAL 150 ARG 151 LYS 152 VAL 153 GLY 154 SER 155 LEU 156 GLU 157 HIS 158 HIS 159 HIS 160 HIS 161 HIS 162 HIS stop_ _Sequence_homology_query_date 2011-01-30 _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 $OR32 . . . . De "Novo Design" 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 $OR32 'recombinant technology' 'E. coli' Escherichia coli . pET29b+ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_NC _Saveframe_category sample _Sample_type solution _Details '1.06 mM [U-100% 13C; U-100% 15N] OR32, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $OR32 1.06 mM '[U-100% 13C; U-100% 15N]' stop_ save_ save_sample_NC5 _Saveframe_category sample _Sample_type solution _Details '0.85 mM [U-5% 13C; U-100% 15N] OR32, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $OR32 0.85 mM '[U-5% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'refinemen,structure solution,geometry optimization' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'refinement,geometry optimization,structure solution' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'data analysis,refinement' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'data analysis,chemical shift assignment' stop_ _Details . save_ save_NMRPipe _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_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis,peak picking,chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_PINE _Saveframe_category software _Name PINE _Version . loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_PALES _Saveframe_category software _Name PALES _Version . loop_ _Vendor _Address _Electronic_address 'PALES (Zweckstetter, Bax)' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_REDCAT _Saveframe_category software _Name REDCAT _Version . loop_ _Vendor _Address _Electronic_address 'Valafar, Prestegard' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_NC save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_NC5 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_NC save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_NC save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_NC save_ save_3D_1H-13C_arom_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C arom NOESY' _Sample_label $sample_NC save_ save_3D_simutaneous_13C-aromatic,13C-aliphatic,15N_edited_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' _Sample_label $sample_NC save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'NMR buffer 6.5 -- 0.02% NaN3, 10mM DTT, 5mM CaCL2, 100mM NaCL, 1x Proteinase Inhibitors, 20mM MES pH 6.5, 10% D2O, 50uM DSS' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 n/a indirect . . . 0.101329118 DSS P 31 'methyl protons' ppm 0.00 n/a indirect . . . 0.404808636 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' stop_ loop_ _Sample_label $sample_NC stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name OR32 _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 2 2 SER HA H 4.205 0.020 1 2 2 2 SER HB2 H 4.038 0.020 2 3 2 2 SER HB3 H 3.855 0.020 2 4 2 2 SER CA C 57.646 0.400 1 5 2 2 SER CB C 63.472 0.400 1 6 3 3 GLN H H 8.741 0.020 1 7 3 3 GLN HA H 5.342 0.020 1 8 3 3 GLN HB2 H 2.039 0.020 2 9 3 3 GLN HB3 H 1.962 0.020 2 10 3 3 GLN HG2 H 2.185 0.020 2 11 3 3 GLN HG3 H 2.183 0.020 2 12 3 3 GLN HE21 H 7.545 0.020 2 13 3 3 GLN HE22 H 6.938 0.020 2 14 3 3 GLN CA C 54.340 0.400 1 15 3 3 GLN CB C 32.766 0.400 1 16 3 3 GLN CG C 33.919 0.400 1 17 3 3 GLN N N 121.804 0.400 1 18 3 3 GLN NE2 N 111.897 0.400 1 19 4 4 ILE H H 8.763 0.020 1 20 4 4 ILE HA H 5.140 0.020 1 21 4 4 ILE HB H 1.870 0.020 1 22 4 4 ILE HG12 H 1.840 0.020 2 23 4 4 ILE HG13 H 1.280 0.020 2 24 4 4 ILE HG2 H 1.258 0.020 1 25 4 4 ILE HD1 H 0.951 0.020 1 26 4 4 ILE CA C 57.772 0.400 1 27 4 4 ILE CB C 42.228 0.400 1 28 4 4 ILE CG1 C 29.092 0.400 1 29 4 4 ILE CG2 C 17.835 0.400 1 30 4 4 ILE CD1 C 14.394 0.400 1 31 4 4 ILE N N 121.954 0.400 1 32 5 5 PHE H H 8.794 0.020 1 33 5 5 PHE HA H 5.175 0.020 1 34 5 5 PHE HB2 H 2.233 0.020 2 35 5 5 PHE HB3 H 2.572 0.020 2 36 5 5 PHE HD1 H 6.618 0.020 1 37 5 5 PHE HD2 H 6.618 0.020 1 38 5 5 PHE HE1 H 6.698 0.020 1 39 5 5 PHE HE2 H 6.698 0.020 1 40 5 5 PHE HZ H 6.697 0.020 1 41 5 5 PHE CA C 56.181 0.400 1 42 5 5 PHE CB C 40.548 0.400 1 43 5 5 PHE CD1 C 131.758 0.400 1 44 5 5 PHE CD2 C 131.969 0.400 1 45 5 5 PHE CE1 C 130.129 0.400 1 46 5 5 PHE CE2 C 130.259 0.400 1 47 5 5 PHE CZ C 127.921 0.400 1 48 5 5 PHE N N 130.495 0.400 1 49 6 6 VAL H H 8.702 0.020 1 50 6 6 VAL HA H 5.330 0.020 1 51 6 6 VAL HB H 1.377 0.020 1 52 6 6 VAL HG1 H 0.416 0.020 2 53 6 6 VAL HG2 H -0.020 0.020 2 54 6 6 VAL CA C 57.551 0.400 1 55 6 6 VAL CB C 35.002 0.400 1 56 6 6 VAL CG1 C 20.444 0.400 1 57 6 6 VAL CG2 C 21.756 0.400 1 58 6 6 VAL N N 124.904 0.400 1 59 7 7 VAL H H 8.715 0.020 1 60 7 7 VAL HA H 4.765 0.020 1 61 7 7 VAL HB H 1.835 0.020 1 62 7 7 VAL HG1 H 0.703 0.020 2 63 7 7 VAL HG2 H 0.704 0.020 2 64 7 7 VAL CA C 59.199 0.400 1 65 7 7 VAL CB C 34.383 0.400 1 66 7 7 VAL CG1 C 20.774 0.400 1 67 7 7 VAL CG2 C 20.728 0.400 1 68 7 7 VAL N N 125.695 0.400 1 69 8 8 PHE H H 8.800 0.020 1 70 8 8 PHE HA H 5.342 0.020 1 71 8 8 PHE HB2 H 2.817 0.020 2 72 8 8 PHE HB3 H 3.460 0.020 2 73 8 8 PHE HD1 H 7.171 0.020 1 74 8 8 PHE HD2 H 7.171 0.020 1 75 8 8 PHE HE1 H 6.854 0.020 1 76 8 8 PHE HE2 H 6.854 0.020 1 77 8 8 PHE HZ H 6.939 0.020 1 78 8 8 PHE CA C 56.615 0.400 1 79 8 8 PHE CB C 40.188 0.400 1 80 8 8 PHE CD1 C 132.180 0.400 1 81 8 8 PHE CD2 C 132.288 0.400 1 82 8 8 PHE CE1 C 130.586 0.400 1 83 8 8 PHE CE2 C 130.600 0.400 1 84 8 8 PHE CZ C 128.144 0.400 1 85 8 8 PHE N N 125.448 0.400 1 86 9 9 SER H H 7.801 0.020 1 87 9 9 SER HA H 4.534 0.020 1 88 9 9 SER HB2 H 3.167 0.020 2 89 9 9 SER HB3 H 3.594 0.020 2 90 9 9 SER HG H 5.912 0.020 1 91 9 9 SER CA C 57.606 0.400 1 92 9 9 SER CB C 63.893 0.400 1 93 9 9 SER N N 114.178 0.400 1 94 10 10 SER H H 9.131 0.020 1 95 10 10 SER HA H 4.263 0.020 1 96 10 10 SER HB2 H 3.516 0.020 2 97 10 10 SER HB3 H 3.986 0.020 2 98 10 10 SER CA C 57.503 0.400 1 99 10 10 SER CB C 64.181 0.400 1 100 10 10 SER N N 122.987 0.400 1 101 11 11 ASP H H 7.532 0.020 1 102 11 11 ASP HA H 4.852 0.020 1 103 11 11 ASP HB2 H 2.733 0.020 2 104 11 11 ASP HB3 H 2.576 0.020 2 105 11 11 ASP CA C 51.277 0.400 1 106 11 11 ASP CB C 41.512 0.400 1 107 11 11 ASP N N 122.923 0.400 1 108 12 12 PRO HA H 4.378 0.020 1 109 12 12 PRO HB2 H 2.430 0.020 2 110 12 12 PRO HB3 H 2.060 0.020 2 111 12 12 PRO HG2 H 2.142 0.020 2 112 12 12 PRO HG3 H 2.142 0.020 2 113 12 12 PRO HD2 H 3.987 0.020 2 114 12 12 PRO HD3 H 4.396 0.020 2 115 12 12 PRO CA C 64.396 0.400 1 116 12 12 PRO CB C 32.124 0.400 1 117 12 12 PRO CG C 27.097 0.400 1 118 12 12 PRO CD C 51.133 0.400 1 119 13 13 GLU H H 8.381 0.020 1 120 13 13 GLU HA H 4.241 0.020 1 121 13 13 GLU HB2 H 2.153 0.020 2 122 13 13 GLU HB3 H 2.150 0.020 2 123 13 13 GLU HG2 H 2.415 0.020 2 124 13 13 GLU HG3 H 2.277 0.020 2 125 13 13 GLU CA C 57.956 0.400 1 126 13 13 GLU CB C 29.136 0.400 1 127 13 13 GLU CG C 36.106 0.400 1 128 13 13 GLU N N 117.790 0.400 1 129 14 14 ILE H H 7.145 0.020 1 130 14 14 ILE HA H 4.277 0.020 1 131 14 14 ILE HB H 1.929 0.020 1 132 14 14 ILE HG12 H 1.418 0.020 2 133 14 14 ILE HG13 H 1.101 0.020 2 134 14 14 ILE HG2 H 0.831 0.020 1 135 14 14 ILE HD1 H 0.774 0.020 1 136 14 14 ILE CA C 61.783 0.400 1 137 14 14 ILE CB C 38.243 0.400 1 138 14 14 ILE CG1 C 27.390 0.400 1 139 14 14 ILE CG2 C 17.629 0.400 1 140 14 14 ILE CD1 C 13.217 0.400 1 141 14 14 ILE N N 114.066 0.400 1 142 15 15 LEU H H 7.156 0.020 1 143 15 15 LEU HA H 3.883 0.020 1 144 15 15 LEU HB2 H 1.794 0.020 2 145 15 15 LEU HB3 H 1.525 0.020 2 146 15 15 LEU HG H 1.582 0.020 1 147 15 15 LEU HD1 H 0.747 0.020 2 148 15 15 LEU HD2 H 0.823 0.020 2 149 15 15 LEU CA C 58.025 0.400 1 150 15 15 LEU CB C 41.861 0.400 1 151 15 15 LEU CG C 26.578 0.400 1 152 15 15 LEU CD1 C 23.704 0.400 1 153 15 15 LEU CD2 C 24.869 0.400 1 154 15 15 LEU N N 120.405 0.400 1 155 16 16 LYS H H 8.179 0.020 1 156 16 16 LYS HA H 3.969 0.020 1 157 16 16 LYS HB2 H 1.875 0.020 2 158 16 16 LYS HB3 H 1.829 0.020 2 159 16 16 LYS HG2 H 1.595 0.020 2 160 16 16 LYS HG3 H 1.368 0.020 2 161 16 16 LYS HD2 H 1.656 0.020 2 162 16 16 LYS HD3 H 1.658 0.020 2 163 16 16 LYS HE2 H 2.862 0.020 2 164 16 16 LYS HE3 H 2.854 0.020 2 165 16 16 LYS CA C 60.295 0.400 1 166 16 16 LYS CB C 31.876 0.400 1 167 16 16 LYS CG C 25.221 0.400 1 168 16 16 LYS CD C 29.344 0.400 1 169 16 16 LYS CE C 41.579 0.400 1 170 16 16 LYS N N 115.649 0.400 1 171 17 17 GLU H H 7.795 0.020 1 172 17 17 GLU HA H 4.100 0.020 1 173 17 17 GLU HB2 H 2.029 0.020 2 174 17 17 GLU HB3 H 2.096 0.020 2 175 17 17 GLU HG2 H 2.321 0.020 2 176 17 17 GLU HG3 H 2.255 0.020 2 177 17 17 GLU CA C 58.954 0.400 1 178 17 17 GLU CB C 29.403 0.400 1 179 17 17 GLU CG C 36.063 0.400 1 180 17 17 GLU N N 118.224 0.400 1 181 18 18 ILE H H 8.261 0.020 1 182 18 18 ILE HA H 3.770 0.020 1 183 18 18 ILE HB H 1.895 0.020 1 184 18 18 ILE HG12 H 1.632 0.020 2 185 18 18 ILE HG13 H 1.283 0.020 2 186 18 18 ILE HG2 H 0.885 0.020 1 187 18 18 ILE HD1 H 0.734 0.020 1 188 18 18 ILE CA C 65.103 0.400 1 189 18 18 ILE CB C 37.413 0.400 1 190 18 18 ILE CG1 C 27.516 0.400 1 191 18 18 ILE CG2 C 17.941 0.400 1 192 18 18 ILE CD1 C 13.752 0.400 1 193 18 18 ILE N N 116.607 0.400 1 194 19 19 VAL H H 8.031 0.020 1 195 19 19 VAL HA H 3.300 0.020 1 196 19 19 VAL HB H 2.083 0.020 1 197 19 19 VAL HG1 H 0.770 0.020 2 198 19 19 VAL HG2 H 0.702 0.020 2 199 19 19 VAL CA C 67.644 0.400 1 200 19 19 VAL CB C 31.042 0.400 1 201 19 19 VAL CG1 C 21.530 0.400 1 202 19 19 VAL CG2 C 23.097 0.400 1 203 19 19 VAL N N 119.435 0.400 1 204 20 20 ARG H H 7.639 0.020 1 205 20 20 ARG HA H 3.959 0.020 1 206 20 20 ARG HB2 H 1.967 0.020 2 207 20 20 ARG HB3 H 1.967 0.020 2 208 20 20 ARG HG2 H 1.802 0.020 2 209 20 20 ARG HG3 H 1.558 0.020 2 210 20 20 ARG HD2 H 3.229 0.020 2 211 20 20 ARG HD3 H 3.227 0.020 2 212 20 20 ARG CA C 59.401 0.400 1 213 20 20 ARG CB C 30.134 0.400 1 214 20 20 ARG CG C 27.218 0.400 1 215 20 20 ARG CD C 43.495 0.400 1 216 20 20 ARG N N 117.611 0.400 1 217 21 21 GLU H H 7.955 0.020 1 218 21 21 GLU HA H 4.060 0.020 1 219 21 21 GLU HB2 H 2.021 0.020 2 220 21 21 GLU HB3 H 2.098 0.020 2 221 21 21 GLU HG2 H 2.170 0.020 2 222 21 21 GLU HG3 H 2.398 0.020 2 223 21 21 GLU CA C 58.465 0.400 1 224 21 21 GLU CB C 29.110 0.400 1 225 21 21 GLU CG C 35.639 0.400 1 226 21 21 GLU N N 117.875 0.400 1 227 22 22 ILE H H 8.059 0.020 1 228 22 22 ILE HA H 3.530 0.020 1 229 22 22 ILE HB H 1.669 0.020 1 230 22 22 ILE HG12 H 1.876 0.020 2 231 22 22 ILE HG13 H 0.689 0.020 2 232 22 22 ILE HG2 H 0.713 0.020 1 233 22 22 ILE HD1 H 0.676 0.020 1 234 22 22 ILE CA C 65.393 0.400 1 235 22 22 ILE CB C 38.089 0.400 1 236 22 22 ILE CG1 C 28.962 0.400 1 237 22 22 ILE CG2 C 18.644 0.400 1 238 22 22 ILE CD1 C 14.792 0.400 1 239 22 22 ILE N N 119.112 0.400 1 240 23 23 LYS H H 8.254 0.020 1 241 23 23 LYS HA H 4.195 0.020 1 242 23 23 LYS HB2 H 1.910 0.020 2 243 23 23 LYS HB3 H 1.915 0.020 2 244 23 23 LYS HG2 H 1.568 0.020 2 245 23 23 LYS HG3 H 1.624 0.020 2 246 23 23 LYS HD2 H 1.808 0.020 2 247 23 23 LYS HD3 H 1.619 0.020 2 248 23 23 LYS HE2 H 3.102 0.020 2 249 23 23 LYS HE3 H 3.101 0.020 2 250 23 23 LYS CA C 58.324 0.400 1 251 23 23 LYS CB C 31.049 0.400 1 252 23 23 LYS CG C 24.195 0.400 1 253 23 23 LYS CD C 28.090 0.400 1 254 23 23 LYS CE C 41.499 0.400 1 255 23 23 LYS N N 118.233 0.400 1 256 24 24 ARG H H 8.083 0.020 1 257 24 24 ARG HA H 4.134 0.020 1 258 24 24 ARG HB2 H 1.948 0.020 2 259 24 24 ARG HB3 H 1.947 0.020 2 260 24 24 ARG HG2 H 1.758 0.020 2 261 24 24 ARG HG3 H 1.759 0.020 2 262 24 24 ARG HD2 H 3.190 0.020 2 263 24 24 ARG HD3 H 3.189 0.020 2 264 24 24 ARG CA C 58.475 0.400 1 265 24 24 ARG CB C 29.663 0.400 1 266 24 24 ARG CG C 27.209 0.400 1 267 24 24 ARG CD C 43.622 0.400 1 268 24 24 ARG N N 120.000 0.400 1 269 25 25 GLN H H 7.441 0.020 1 270 25 25 GLN HA H 4.362 0.020 1 271 25 25 GLN HB2 H 2.400 0.020 2 272 25 25 GLN HB3 H 1.922 0.020 2 273 25 25 GLN HG2 H 2.345 0.020 2 274 25 25 GLN HG3 H 2.461 0.020 2 275 25 25 GLN HE21 H 7.592 0.020 2 276 25 25 GLN HE22 H 6.525 0.020 2 277 25 25 GLN CA C 55.055 0.400 1 278 25 25 GLN CB C 28.371 0.400 1 279 25 25 GLN CG C 32.958 0.400 1 280 25 25 GLN N N 115.275 0.400 1 281 25 25 GLN NE2 N 110.706 0.400 1 282 26 26 GLY H H 8.039 0.020 1 283 26 26 GLY HA2 H 4.079 0.020 2 284 26 26 GLY HA3 H 3.806 0.020 2 285 26 26 GLY CA C 45.741 0.400 1 286 26 26 GLY N N 106.424 0.400 1 287 27 27 VAL H H 6.891 0.020 1 288 27 27 VAL HA H 4.260 0.020 1 289 27 27 VAL HB H 1.786 0.020 1 290 27 27 VAL HG1 H 0.917 0.020 2 291 27 27 VAL HG2 H 0.797 0.020 2 292 27 27 VAL CA C 60.352 0.400 1 293 27 27 VAL CB C 33.388 0.400 1 294 27 27 VAL CG1 C 21.490 0.400 1 295 27 27 VAL CG2 C 21.915 0.400 1 296 27 27 VAL N N 118.997 0.400 1 297 28 28 ARG H H 8.204 0.020 1 298 28 28 ARG HA H 4.257 0.020 1 299 28 28 ARG HB2 H 1.912 0.020 2 300 28 28 ARG HB3 H 1.879 0.020 2 301 28 28 ARG HG2 H 1.873 0.020 2 302 28 28 ARG HG3 H 1.763 0.020 2 303 28 28 ARG HD2 H 3.262 0.020 2 304 28 28 ARG HD3 H 3.354 0.020 2 305 28 28 ARG CA C 56.699 0.400 1 306 28 28 ARG CB C 30.780 0.400 1 307 28 28 ARG CG C 27.378 0.400 1 308 28 28 ARG CD C 43.574 0.400 1 309 28 28 ARG N N 125.389 0.400 1 310 29 29 VAL H H 8.183 0.020 1 311 29 29 VAL HA H 4.848 0.020 1 312 29 29 VAL HB H 1.804 0.020 1 313 29 29 VAL HG1 H 0.735 0.020 2 314 29 29 VAL HG2 H 0.866 0.020 2 315 29 29 VAL CA C 59.953 0.400 1 316 29 29 VAL CB C 35.019 0.400 1 317 29 29 VAL CG1 C 21.594 0.400 1 318 29 29 VAL CG2 C 22.035 0.400 1 319 29 29 VAL N N 119.435 0.400 1 320 30 30 VAL H H 8.541 0.020 1 321 30 30 VAL HA H 4.905 0.020 1 322 30 30 VAL HB H 1.737 0.020 1 323 30 30 VAL HG1 H 0.783 0.020 2 324 30 30 VAL HG2 H 0.738 0.020 2 325 30 30 VAL CA C 59.533 0.400 1 326 30 30 VAL CB C 33.842 0.400 1 327 30 30 VAL CG1 C 20.637 0.400 1 328 30 30 VAL CG2 C 21.648 0.400 1 329 30 30 VAL N N 127.836 0.400 1 330 31 31 LEU H H 8.950 0.020 1 331 31 31 LEU HA H 5.033 0.020 1 332 31 31 LEU HB2 H 0.722 0.020 2 333 31 31 LEU HB3 H 1.544 0.020 2 334 31 31 LEU HG H 1.217 0.020 1 335 31 31 LEU HD1 H 0.185 0.020 2 336 31 31 LEU HD2 H 0.369 0.020 2 337 31 31 LEU CA C 52.561 0.400 1 338 31 31 LEU CB C 45.833 0.400 1 339 31 31 LEU CG C 27.508 0.400 1 340 31 31 LEU CD1 C 26.262 0.400 1 341 31 31 LEU CD2 C 24.945 0.400 1 342 31 31 LEU N N 129.809 0.400 1 343 32 32 LEU H H 9.377 0.020 1 344 32 32 LEU HA H 4.911 0.020 1 345 32 32 LEU HB2 H 1.371 0.020 2 346 32 32 LEU HB3 H 2.223 0.020 2 347 32 32 LEU HG H 1.594 0.020 1 348 32 32 LEU HD1 H 0.867 0.020 2 349 32 32 LEU HD2 H 0.779 0.020 2 350 32 32 LEU CA C 53.580 0.400 1 351 32 32 LEU CB C 40.180 0.400 1 352 32 32 LEU CG C 27.026 0.400 1 353 32 32 LEU CD1 C 25.963 0.400 1 354 32 32 LEU CD2 C 25.311 0.400 1 355 32 32 LEU N N 128.137 0.400 1 356 33 33 TYR H H 8.891 0.020 1 357 33 33 TYR HA H 4.744 0.020 1 358 33 33 TYR HB2 H 3.151 0.020 2 359 33 33 TYR HB3 H 2.504 0.020 2 360 33 33 TYR HD1 H 6.975 0.020 1 361 33 33 TYR HD2 H 6.975 0.020 1 362 33 33 TYR HE1 H 6.950 0.020 1 363 33 33 TYR HE2 H 6.950 0.020 1 364 33 33 TYR CA C 56.506 0.400 1 365 33 33 TYR CB C 39.753 0.400 1 366 33 33 TYR CD1 C 131.242 0.400 1 367 33 33 TYR CD2 C 131.461 0.400 1 368 33 33 TYR CE1 C 119.439 0.400 1 369 33 33 TYR CE2 C 119.427 0.400 1 370 33 33 TYR N N 125.672 0.400 1 371 34 34 SER H H 8.081 0.020 1 372 34 34 SER HA H 4.804 0.020 1 373 34 34 SER HB2 H 3.499 0.020 2 374 34 34 SER HB3 H 3.253 0.020 2 375 34 34 SER HG H 5.080 0.020 1 376 34 34 SER CA C 55.962 0.400 1 377 34 34 SER CB C 64.174 0.400 1 378 34 34 SER N N 123.365 0.400 1 379 35 35 ASP H H 7.918 0.020 1 380 35 35 ASP HA H 4.468 0.020 1 381 35 35 ASP HB2 H 2.438 0.020 2 382 35 35 ASP HB3 H 2.305 0.020 2 383 35 35 ASP CA C 54.138 0.400 1 384 35 35 ASP CB C 43.104 0.400 1 385 35 35 ASP N N 125.428 0.400 1 386 36 36 GLN H H 8.602 0.020 1 387 36 36 GLN HA H 4.232 0.020 1 388 36 36 GLN HB2 H 2.286 0.020 2 389 36 36 GLN HB3 H 1.987 0.020 2 390 36 36 GLN HG2 H 2.436 0.020 2 391 36 36 GLN HG3 H 2.437 0.020 2 392 36 36 GLN HE21 H 7.556 0.020 2 393 36 36 GLN HE22 H 6.846 0.020 2 394 36 36 GLN CA C 56.602 0.400 1 395 36 36 GLN CB C 28.764 0.400 1 396 36 36 GLN CG C 33.685 0.400 1 397 36 36 GLN N N 124.024 0.400 1 398 36 36 GLN NE2 N 112.724 0.400 1 399 37 37 ASP H H 8.385 0.020 1 400 37 37 ASP HA H 4.621 0.020 1 401 37 37 ASP HB2 H 3.091 0.020 2 402 37 37 ASP HB3 H 2.501 0.020 2 403 37 37 ASP CA C 53.249 0.400 1 404 37 37 ASP CB C 41.025 0.400 1 405 37 37 ASP N N 121.797 0.400 1 406 38 38 GLU H H 8.502 0.020 1 407 38 38 GLU HA H 3.890 0.020 1 408 38 38 GLU HB2 H 2.089 0.020 2 409 38 38 GLU HB3 H 2.089 0.020 2 410 38 38 GLU HG2 H 2.360 0.020 2 411 38 38 GLU HG3 H 2.286 0.020 2 412 38 38 GLU CA C 59.153 0.400 1 413 38 38 GLU CB C 29.654 0.400 1 414 38 38 GLU CG C 35.822 0.400 1 415 38 38 GLU N N 125.875 0.400 1 416 39 39 LYS H H 8.112 0.020 1 417 39 39 LYS HA H 4.069 0.020 1 418 39 39 LYS HB2 H 1.905 0.020 2 419 39 39 LYS HB3 H 1.906 0.020 2 420 39 39 LYS HG2 H 1.522 0.020 2 421 39 39 LYS HG3 H 1.404 0.020 2 422 39 39 LYS HD2 H 1.709 0.020 2 423 39 39 LYS HD3 H 1.709 0.020 2 424 39 39 LYS HE2 H 3.019 0.020 2 425 39 39 LYS HE3 H 3.017 0.020 2 426 39 39 LYS CA C 58.917 0.400 1 427 39 39 LYS CB C 31.992 0.400 1 428 39 39 LYS CG C 25.009 0.400 1 429 39 39 LYS CD C 28.889 0.400 1 430 39 39 LYS CE C 41.853 0.400 1 431 39 39 LYS N N 120.000 0.400 1 432 40 40 ARG H H 7.976 0.020 1 433 40 40 ARG HA H 4.168 0.020 1 434 40 40 ARG HB2 H 2.018 0.020 2 435 40 40 ARG HB3 H 1.680 0.020 2 436 40 40 ARG HG2 H 1.582 0.020 2 437 40 40 ARG HG3 H 1.707 0.020 2 438 40 40 ARG HD2 H 3.095 0.020 2 439 40 40 ARG HD3 H 3.207 0.020 2 440 40 40 ARG CA C 58.227 0.400 1 441 40 40 ARG CB C 30.540 0.400 1 442 40 40 ARG CG C 26.782 0.400 1 443 40 40 ARG CD C 43.478 0.400 1 444 40 40 ARG N N 120.726 0.400 1 445 41 41 ARG H H 8.342 0.020 1 446 41 41 ARG HA H 4.181 0.020 1 447 41 41 ARG HB2 H 1.866 0.020 2 448 41 41 ARG HB3 H 1.866 0.020 2 449 41 41 ARG HG2 H 1.360 0.020 2 450 41 41 ARG HG3 H 1.478 0.020 2 451 41 41 ARG HD2 H 3.129 0.020 2 452 41 41 ARG HD3 H 3.244 0.020 2 453 41 41 ARG HE H 7.259 0.020 1 454 41 41 ARG CA C 58.838 0.400 1 455 41 41 ARG CB C 30.508 0.400 1 456 41 41 ARG CG C 26.637 0.400 1 457 41 41 ARG CD C 43.526 0.400 1 458 41 41 ARG N N 118.810 0.400 1 459 41 41 ARG NE N 83.561 0.400 1 460 42 42 ARG H H 7.942 0.020 1 461 42 42 ARG HA H 3.993 0.020 1 462 42 42 ARG HB2 H 1.962 0.020 2 463 42 42 ARG HB3 H 1.924 0.020 2 464 42 42 ARG HG2 H 1.714 0.020 2 465 42 42 ARG HG3 H 1.799 0.020 2 466 42 42 ARG HD2 H 3.239 0.020 2 467 42 42 ARG HD3 H 3.239 0.020 2 468 42 42 ARG CA C 59.194 0.400 1 469 42 42 ARG CB C 29.466 0.400 1 470 42 42 ARG CG C 26.969 0.400 1 471 42 42 ARG CD C 42.695 0.400 1 472 42 42 ARG N N 117.214 0.400 1 473 43 43 GLU H H 7.903 0.020 1 474 43 43 GLU HA H 4.072 0.020 1 475 43 43 GLU HB2 H 2.025 0.020 2 476 43 43 GLU HB3 H 2.116 0.020 2 477 43 43 GLU HG2 H 2.245 0.020 2 478 43 43 GLU HG3 H 2.395 0.020 2 479 43 43 GLU CA C 58.934 0.400 1 480 43 43 GLU CB C 29.227 0.400 1 481 43 43 GLU CG C 36.164 0.400 1 482 43 43 GLU N N 118.693 0.400 1 483 44 44 ARG H H 8.433 0.020 1 484 44 44 ARG HA H 3.897 0.020 1 485 44 44 ARG HB2 H 2.076 0.020 2 486 44 44 ARG HB3 H 1.498 0.020 2 487 44 44 ARG HG2 H 1.569 0.020 2 488 44 44 ARG HG3 H 1.858 0.020 2 489 44 44 ARG HD2 H 3.136 0.020 2 490 44 44 ARG HD3 H 3.094 0.020 2 491 44 44 ARG CA C 58.450 0.400 1 492 44 44 ARG CB C 29.445 0.400 1 493 44 44 ARG CG C 28.017 0.400 1 494 44 44 ARG CD C 43.422 0.400 1 495 44 44 ARG N N 118.994 0.400 1 496 45 45 LEU H H 8.484 0.020 1 497 45 45 LEU HA H 3.994 0.020 1 498 45 45 LEU HB2 H 1.857 0.020 2 499 45 45 LEU HB3 H 1.727 0.020 2 500 45 45 LEU HG H 1.725 0.020 1 501 45 45 LEU HD1 H 0.846 0.020 2 502 45 45 LEU HD2 H 0.758 0.020 2 503 45 45 LEU CA C 59.036 0.400 1 504 45 45 LEU CB C 41.533 0.400 1 505 45 45 LEU CG C 26.904 0.400 1 506 45 45 LEU CD1 C 25.368 0.400 1 507 45 45 LEU CD2 C 24.007 0.400 1 508 45 45 LEU N N 119.684 0.400 1 509 46 46 GLU H H 7.643 0.020 1 510 46 46 GLU HA H 4.092 0.020 1 511 46 46 GLU HB2 H 2.039 0.020 2 512 46 46 GLU HB3 H 2.117 0.020 2 513 46 46 GLU HG2 H 2.466 0.020 2 514 46 46 GLU HG3 H 2.254 0.020 2 515 46 46 GLU CA C 59.229 0.400 1 516 46 46 GLU CB C 29.307 0.400 1 517 46 46 GLU CG C 36.266 0.400 1 518 46 46 GLU N N 117.723 0.400 1 519 47 47 GLU H H 7.496 0.020 1 520 47 47 GLU HA H 3.953 0.020 1 521 47 47 GLU HB2 H 1.731 0.020 2 522 47 47 GLU HB3 H 1.933 0.020 2 523 47 47 GLU HG2 H 1.937 0.020 2 524 47 47 GLU HG3 H 2.174 0.020 2 525 47 47 GLU CA C 58.880 0.400 1 526 47 47 GLU CB C 29.162 0.400 1 527 47 47 GLU CG C 35.719 0.400 1 528 47 47 GLU N N 118.544 0.400 1 529 48 48 PHE H H 8.241 0.020 1 530 48 48 PHE HA H 4.514 0.020 1 531 48 48 PHE HB2 H 2.984 0.020 2 532 48 48 PHE HB3 H 2.821 0.020 2 533 48 48 PHE HD1 H 7.011 0.020 1 534 48 48 PHE HD2 H 7.011 0.020 1 535 48 48 PHE HE1 H 6.982 0.020 1 536 48 48 PHE HE2 H 6.982 0.020 1 537 48 48 PHE HZ H 6.915 0.020 1 538 48 48 PHE CA C 59.543 0.400 1 539 48 48 PHE CB C 37.617 0.400 1 540 48 48 PHE CD1 C 130.834 0.400 1 541 48 48 PHE CD2 C 131.051 0.400 1 542 48 48 PHE CE1 C 130.488 0.400 1 543 48 48 PHE CE2 C 130.600 0.400 1 544 48 48 PHE CZ C 128.796 0.400 1 545 48 48 PHE N N 116.945 0.400 1 546 49 49 GLU H H 8.756 0.020 1 547 49 49 GLU HA H 4.320 0.020 1 548 49 49 GLU HB2 H 2.165 0.020 2 549 49 49 GLU HB3 H 2.290 0.020 2 550 49 49 GLU HG2 H 2.313 0.020 2 551 49 49 GLU HG3 H 2.578 0.020 2 552 49 49 GLU CA C 59.935 0.400 1 553 49 49 GLU CB C 29.170 0.400 1 554 49 49 GLU CG C 36.813 0.400 1 555 49 49 GLU N N 121.762 0.400 1 556 50 50 LYS H H 7.994 0.020 1 557 50 50 LYS HA H 4.191 0.020 1 558 50 50 LYS HB2 H 1.996 0.020 2 559 50 50 LYS HB3 H 1.995 0.020 2 560 50 50 LYS HG2 H 1.701 0.020 2 561 50 50 LYS HG3 H 1.566 0.020 2 562 50 50 LYS HD2 H 1.710 0.020 2 563 50 50 LYS HD3 H 1.710 0.020 2 564 50 50 LYS HE2 H 2.979 0.020 2 565 50 50 LYS HE3 H 2.981 0.020 2 566 50 50 LYS CA C 58.538 0.400 1 567 50 50 LYS CB C 32.024 0.400 1 568 50 50 LYS CG C 25.249 0.400 1 569 50 50 LYS CD C 29.034 0.400 1 570 50 50 LYS CE C 41.893 0.400 1 571 50 50 LYS N N 119.575 0.400 1 572 51 51 GLN H H 7.503 0.020 1 573 51 51 GLN HA H 4.422 0.020 1 574 51 51 GLN HB2 H 2.372 0.020 2 575 51 51 GLN HB3 H 2.188 0.020 2 576 51 51 GLN HG2 H 2.451 0.020 2 577 51 51 GLN HG3 H 2.556 0.020 2 578 51 51 GLN HE21 H 7.202 0.020 2 579 51 51 GLN HE22 H 6.641 0.020 2 580 51 51 GLN CA C 55.356 0.400 1 581 51 51 GLN CB C 29.588 0.400 1 582 51 51 GLN CG C 34.118 0.400 1 583 51 51 GLN N N 115.925 0.400 1 584 51 51 GLN NE2 N 109.475 0.400 1 585 52 52 GLY H H 8.035 0.020 1 586 52 52 GLY HA2 H 3.900 0.020 2 587 52 52 GLY HA3 H 4.148 0.020 2 588 52 52 GLY CA C 45.926 0.400 1 589 52 52 GLY N N 107.201 0.400 1 590 53 53 VAL H H 7.528 0.020 1 591 53 53 VAL HA H 3.891 0.020 1 592 53 53 VAL HB H 1.802 0.020 1 593 53 53 VAL HG1 H 0.810 0.020 2 594 53 53 VAL HG2 H 0.600 0.020 2 595 53 53 VAL CA C 61.604 0.400 1 596 53 53 VAL CB C 32.576 0.400 1 597 53 53 VAL CG1 C 22.052 0.400 1 598 53 53 VAL CG2 C 22.139 0.400 1 599 53 53 VAL N N 120.313 0.400 1 600 54 54 ASP H H 7.916 0.020 1 601 54 54 ASP HA H 4.733 0.020 1 602 54 54 ASP HB2 H 3.227 0.020 2 603 54 54 ASP HB3 H 2.750 0.020 2 604 54 54 ASP CA C 52.878 0.400 1 605 54 54 ASP CB C 39.639 0.400 1 606 54 54 ASP N N 126.378 0.400 1 607 55 55 VAL H H 8.067 0.020 1 608 55 55 VAL HA H 4.921 0.020 1 609 55 55 VAL HB H 2.006 0.020 1 610 55 55 VAL HG1 H 0.986 0.020 2 611 55 55 VAL HG2 H 1.079 0.020 2 612 55 55 VAL CA C 60.013 0.400 1 613 55 55 VAL CB C 33.052 0.400 1 614 55 55 VAL CG1 C 22.495 0.400 1 615 55 55 VAL CG2 C 21.022 0.400 1 616 55 55 VAL N N 124.347 0.400 1 617 56 56 ARG H H 9.060 0.020 1 618 56 56 ARG HA H 4.890 0.020 1 619 56 56 ARG HB2 H 1.820 0.020 2 620 56 56 ARG HB3 H 1.498 0.020 2 621 56 56 ARG HG2 H 1.451 0.020 2 622 56 56 ARG HG3 H 1.592 0.020 2 623 56 56 ARG HD2 H 2.957 0.020 2 624 56 56 ARG HD3 H 3.014 0.020 2 625 56 56 ARG HE H 8.093 0.020 1 626 56 56 ARG CA C 53.105 0.400 1 627 56 56 ARG CB C 31.119 0.400 1 628 56 56 ARG CG C 26.449 0.400 1 629 56 56 ARG CD C 42.968 0.400 1 630 56 56 ARG N N 126.370 0.400 1 631 56 56 ARG NE N 86.911 0.400 1 632 57 57 THR H H 8.635 0.020 1 633 57 57 THR HA H 4.873 0.020 1 634 57 57 THR HB H 4.199 0.020 1 635 57 57 THR HG2 H 1.225 0.020 1 636 57 57 THR CA C 61.685 0.400 1 637 57 57 THR CB C 68.564 0.400 1 638 57 57 THR CG2 C 22.125 0.400 1 639 57 57 THR N N 117.134 0.400 1 640 58 58 VAL H H 8.066 0.020 1 641 58 58 VAL HA H 4.682 0.020 1 642 58 58 VAL HB H 1.955 0.020 1 643 58 58 VAL HG1 H 1.015 0.020 2 644 58 58 VAL HG2 H 0.977 0.020 2 645 58 58 VAL CA C 59.159 0.400 1 646 58 58 VAL CB C 34.465 0.400 1 647 58 58 VAL CG1 C 23.339 0.400 1 648 58 58 VAL CG2 C 20.407 0.400 1 649 58 58 VAL N N 120.466 0.400 1 650 59 59 GLU H H 10.000 0.020 1 651 59 59 GLU HA H 4.453 0.020 1 652 59 59 GLU HB2 H 2.137 0.020 2 653 59 59 GLU HB3 H 1.962 0.020 2 654 59 59 GLU HG2 H 2.309 0.020 2 655 59 59 GLU HG3 H 2.272 0.020 2 656 59 59 GLU CA C 57.416 0.400 1 657 59 59 GLU CB C 31.023 0.400 1 658 59 59 GLU CG C 35.792 0.400 1 659 59 59 GLU N N 125.409 0.400 1 660 60 60 ASP H H 7.811 0.020 1 661 60 60 ASP HA H 4.847 0.020 1 662 60 60 ASP HB2 H 3.067 0.020 2 663 60 60 ASP HB3 H 3.099 0.020 2 664 60 60 ASP CA C 52.429 0.400 1 665 60 60 ASP CB C 41.926 0.400 1 666 60 60 ASP N N 114.932 0.400 1 667 61 61 LYS H H 8.522 0.020 1 668 61 61 LYS HA H 2.974 0.020 1 669 61 61 LYS HB2 H 1.561 0.020 2 670 61 61 LYS HB3 H 1.626 0.020 2 671 61 61 LYS HG2 H 0.923 0.020 2 672 61 61 LYS HG3 H 0.800 0.020 2 673 61 61 LYS HD2 H 1.563 0.020 2 674 61 61 LYS HD3 H 1.397 0.020 2 675 61 61 LYS HE2 H 2.792 0.020 2 676 61 61 LYS HE3 H 2.792 0.020 2 677 61 61 LYS CA C 59.387 0.400 1 678 61 61 LYS CB C 31.985 0.400 1 679 61 61 LYS CG C 24.314 0.400 1 680 61 61 LYS CD C 28.671 0.400 1 681 61 61 LYS CE C 41.121 0.400 1 682 61 61 LYS N N 118.985 0.400 1 683 62 62 GLU H H 8.135 0.020 1 684 62 62 GLU HA H 4.029 0.020 1 685 62 62 GLU HB2 H 2.081 0.020 2 686 62 62 GLU HB3 H 2.043 0.020 2 687 62 62 GLU HG2 H 2.159 0.020 2 688 62 62 GLU HG3 H 2.283 0.020 2 689 62 62 GLU CA C 59.548 0.400 1 690 62 62 GLU CB C 28.368 0.400 1 691 62 62 GLU CG C 36.293 0.400 1 692 62 62 GLU N N 120.344 0.400 1 693 63 63 ASP H H 8.485 0.020 1 694 63 63 ASP HA H 4.521 0.020 1 695 63 63 ASP HB2 H 3.037 0.020 2 696 63 63 ASP HB3 H 2.798 0.020 2 697 63 63 ASP CA C 56.193 0.400 1 698 63 63 ASP CB C 41.646 0.400 1 699 63 63 ASP N N 121.068 0.400 1 700 64 64 PHE H H 8.292 0.020 1 701 64 64 PHE HA H 4.195 0.020 1 702 64 64 PHE HB2 H 2.988 0.020 2 703 64 64 PHE HB3 H 2.629 0.020 2 704 64 64 PHE HD1 H 6.996 0.020 1 705 64 64 PHE HD2 H 6.996 0.020 1 706 64 64 PHE HE1 H 7.695 0.020 1 707 64 64 PHE HE2 H 7.695 0.020 1 708 64 64 PHE HZ H 7.524 0.020 1 709 64 64 PHE CA C 60.290 0.400 1 710 64 64 PHE CB C 38.198 0.400 1 711 64 64 PHE CD1 C 131.562 0.400 1 712 64 64 PHE CD2 C 131.570 0.400 1 713 64 64 PHE CE1 C 131.590 0.400 1 714 64 64 PHE CE2 C 131.953 0.400 1 715 64 64 PHE CZ C 128.534 0.400 1 716 64 64 PHE N N 122.208 0.400 1 717 65 65 ARG H H 8.019 0.020 1 718 65 65 ARG HA H 3.435 0.020 1 719 65 65 ARG HB2 H 1.817 0.020 2 720 65 65 ARG HB3 H 1.880 0.020 2 721 65 65 ARG HG2 H 1.832 0.020 2 722 65 65 ARG HG3 H 1.313 0.020 2 723 65 65 ARG HD2 H 3.134 0.020 2 724 65 65 ARG HD3 H 3.137 0.020 2 725 65 65 ARG HE H 7.755 0.020 1 726 65 65 ARG CA C 60.015 0.400 1 727 65 65 ARG CB C 29.829 0.400 1 728 65 65 ARG CG C 28.235 0.400 1 729 65 65 ARG CD C 43.378 0.400 1 730 65 65 ARG N N 118.365 0.400 1 731 65 65 ARG NE N 84.779 0.400 1 732 66 66 GLU H H 8.011 0.020 1 733 66 66 GLU HA H 3.891 0.020 1 734 66 66 GLU HB2 H 2.165 0.020 2 735 66 66 GLU HB3 H 2.089 0.020 2 736 66 66 GLU HG2 H 2.387 0.020 2 737 66 66 GLU HG3 H 2.286 0.020 2 738 66 66 GLU CA C 59.098 0.400 1 739 66 66 GLU CB C 28.963 0.400 1 740 66 66 GLU CG C 35.000 0.400 1 741 66 66 GLU N N 117.313 0.400 1 742 67 67 ASN H H 7.932 0.020 1 743 67 67 ASN HA H 4.228 0.020 1 744 67 67 ASN HB2 H 2.148 0.020 2 745 67 67 ASN HB3 H 2.893 0.020 2 746 67 67 ASN HD21 H 7.420 0.020 2 747 67 67 ASN HD22 H 7.333 0.020 2 748 67 67 ASN CA C 57.383 0.400 1 749 67 67 ASN CB C 40.271 0.400 1 750 67 67 ASN N N 116.977 0.400 1 751 67 67 ASN ND2 N 114.674 0.400 1 752 68 68 ILE H H 7.947 0.020 1 753 68 68 ILE HA H 3.131 0.020 1 754 68 68 ILE HB H 1.476 0.020 1 755 68 68 ILE HG12 H 0.302 0.020 2 756 68 68 ILE HG13 H 0.982 0.020 2 757 68 68 ILE HG2 H 0.148 0.020 1 758 68 68 ILE HD1 H -0.118 0.020 1 759 68 68 ILE CA C 64.618 0.400 1 760 68 68 ILE CB C 36.827 0.400 1 761 68 68 ILE CG1 C 27.092 0.400 1 762 68 68 ILE CG2 C 17.341 0.400 1 763 68 68 ILE CD1 C 12.874 0.400 1 764 68 68 ILE N N 119.920 0.400 1 765 69 69 ARG H H 7.343 0.020 1 766 69 69 ARG HA H 3.855 0.020 1 767 69 69 ARG HB2 H 1.905 0.020 2 768 69 69 ARG HB3 H 1.775 0.020 2 769 69 69 ARG HG2 H 1.774 0.020 2 770 69 69 ARG HG3 H 1.610 0.020 2 771 69 69 ARG HD2 H 3.204 0.020 2 772 69 69 ARG HD3 H 3.071 0.020 2 773 69 69 ARG HE H 7.636 0.020 1 774 69 69 ARG CA C 58.834 0.400 1 775 69 69 ARG CB C 29.356 0.400 1 776 69 69 ARG CG C 28.162 0.400 1 777 69 69 ARG CD C 43.697 0.400 1 778 69 69 ARG N N 115.760 0.400 1 779 69 69 ARG NE N 85.000 0.400 1 780 70 70 GLU H H 7.430 0.020 1 781 70 70 GLU HA H 4.003 0.020 1 782 70 70 GLU HB2 H 2.208 0.020 2 783 70 70 GLU HB3 H 1.947 0.020 2 784 70 70 GLU HG2 H 2.260 0.020 2 785 70 70 GLU HG3 H 2.502 0.020 2 786 70 70 GLU CA C 59.143 0.400 1 787 70 70 GLU CB C 28.986 0.400 1 788 70 70 GLU CG C 36.226 0.400 1 789 70 70 GLU N N 118.384 0.400 1 790 71 71 ILE H H 7.766 0.020 1 791 71 71 ILE HA H 3.556 0.020 1 792 71 71 ILE HB H 1.829 0.020 1 793 71 71 ILE HG12 H 0.914 0.020 2 794 71 71 ILE HG13 H 1.938 0.020 2 795 71 71 ILE HG2 H 0.644 0.020 1 796 71 71 ILE HD1 H 0.669 0.020 1 797 71 71 ILE CA C 65.919 0.400 1 798 71 71 ILE CB C 36.609 0.400 1 799 71 71 ILE CG1 C 29.470 0.400 1 800 71 71 ILE CG2 C 15.806 0.400 1 801 71 71 ILE CD1 C 14.511 0.400 1 802 71 71 ILE N N 121.535 0.400 1 803 72 72 TRP H H 7.037 0.020 1 804 72 72 TRP HA H 4.620 0.020 1 805 72 72 TRP HB2 H 3.335 0.020 2 806 72 72 TRP HB3 H 3.198 0.020 2 807 72 72 TRP HD1 H 7.296 0.020 1 808 72 72 TRP HE1 H 10.132 0.020 1 809 72 72 TRP HE3 H 7.567 0.020 1 810 72 72 TRP HZ2 H 6.695 0.020 1 811 72 72 TRP HZ3 H 6.815 0.020 1 812 72 72 TRP HH2 H 6.662 0.020 1 813 72 72 TRP CA C 57.904 0.400 1 814 72 72 TRP CB C 30.184 0.400 1 815 72 72 TRP CD1 C 128.708 0.400 1 816 72 72 TRP CE3 C 121.188 0.400 1 817 72 72 TRP CZ2 C 113.150 0.400 1 818 72 72 TRP CZ3 C 121.141 0.400 1 819 72 72 TRP CH2 C 122.015 0.400 1 820 72 72 TRP N N 114.932 0.400 1 821 72 72 TRP NE1 N 128.850 0.400 1 822 73 73 GLU H H 7.201 0.020 1 823 73 73 GLU HA H 4.212 0.020 1 824 73 73 GLU HB2 H 2.129 0.020 2 825 73 73 GLU HB3 H 2.130 0.020 2 826 73 73 GLU HG2 H 2.423 0.020 2 827 73 73 GLU HG3 H 2.323 0.020 2 828 73 73 GLU CA C 57.149 0.400 1 829 73 73 GLU CB C 29.792 0.400 1 830 73 73 GLU CG C 35.759 0.400 1 831 73 73 GLU N N 113.239 0.400 1 832 74 74 ARG H H 8.155 0.020 1 833 74 74 ARG HA H 3.919 0.020 1 834 74 74 ARG HB2 H 1.732 0.020 2 835 74 74 ARG HB3 H 1.259 0.020 2 836 74 74 ARG HG2 H 0.849 0.020 2 837 74 74 ARG HG3 H 1.238 0.020 2 838 74 74 ARG HD2 H 2.927 0.020 2 839 74 74 ARG HD3 H 3.083 0.020 2 840 74 74 ARG HE H 7.956 0.020 1 841 74 74 ARG CA C 57.477 0.400 1 842 74 74 ARG CB C 31.149 0.400 1 843 74 74 ARG CG C 27.145 0.400 1 844 74 74 ARG CD C 42.968 0.400 1 845 74 74 ARG N N 119.344 0.400 1 846 74 74 ARG NE N 85.031 0.400 1 847 75 75 TYR H H 8.056 0.020 1 848 75 75 TYR HA H 5.138 0.020 1 849 75 75 TYR HB2 H 2.835 0.020 2 850 75 75 TYR HB3 H 2.965 0.020 2 851 75 75 TYR HD1 H 7.142 0.020 1 852 75 75 TYR HD2 H 7.142 0.020 1 853 75 75 TYR HE1 H 6.568 0.020 1 854 75 75 TYR HE2 H 6.568 0.020 1 855 75 75 TYR CA C 54.553 0.400 1 856 75 75 TYR CB C 37.285 0.400 1 857 75 75 TYR CD1 C 133.594 0.400 1 858 75 75 TYR CD2 C 133.634 0.400 1 859 75 75 TYR CE1 C 116.981 0.400 1 860 75 75 TYR CE2 C 117.208 0.400 1 861 75 75 TYR N N 115.266 0.400 1 862 76 76 PRO HA H 4.552 0.020 1 863 76 76 PRO HB2 H 2.012 0.020 2 864 76 76 PRO HB3 H 2.420 0.020 2 865 76 76 PRO HG2 H 1.999 0.020 2 866 76 76 PRO HG3 H 2.058 0.020 2 867 76 76 PRO HD2 H 3.641 0.020 2 868 76 76 PRO HD3 H 3.348 0.020 2 869 76 76 PRO CA C 64.665 0.400 1 870 76 76 PRO CB C 31.589 0.400 1 871 76 76 PRO CG C 27.291 0.400 1 872 76 76 PRO CD C 49.965 0.400 1 873 77 77 GLN H H 8.718 0.020 1 874 77 77 GLN HA H 4.401 0.020 1 875 77 77 GLN HB2 H 2.287 0.020 2 876 77 77 GLN HB3 H 2.029 0.020 2 877 77 77 GLN HG2 H 2.403 0.020 2 878 77 77 GLN HG3 H 2.402 0.020 2 879 77 77 GLN HE21 H 7.544 0.020 2 880 77 77 GLN HE22 H 6.873 0.020 2 881 77 77 GLN CA C 55.685 0.400 1 882 77 77 GLN CB C 28.017 0.400 1 883 77 77 GLN CG C 34.677 0.400 1 884 77 77 GLN N N 114.629 0.400 1 885 77 77 GLN NE2 N 112.008 0.400 1 886 78 78 LEU H H 8.633 0.020 1 887 78 78 LEU HA H 3.819 0.020 1 888 78 78 LEU HB2 H 1.809 0.020 2 889 78 78 LEU HB3 H 2.138 0.020 2 890 78 78 LEU HG H 1.685 0.020 1 891 78 78 LEU HD1 H 0.998 0.020 2 892 78 78 LEU HD2 H 0.943 0.020 2 893 78 78 LEU CA C 55.766 0.400 1 894 78 78 LEU CB C 38.815 0.400 1 895 78 78 LEU CG C 26.535 0.400 1 896 78 78 LEU CD1 C 22.326 0.400 1 897 78 78 LEU CD2 C 26.495 0.400 1 898 78 78 LEU N N 115.772 0.400 1 899 79 79 ASP H H 9.595 0.020 1 900 79 79 ASP HA H 4.735 0.020 1 901 79 79 ASP HB2 H 2.441 0.020 2 902 79 79 ASP HB3 H 2.746 0.020 2 903 79 79 ASP CA C 52.465 0.400 1 904 79 79 ASP CB C 37.459 0.400 1 905 79 79 ASP N N 120.306 0.400 1 906 80 80 VAL H H 7.438 0.020 1 907 80 80 VAL HA H 4.704 0.020 1 908 80 80 VAL HB H 1.453 0.020 1 909 80 80 VAL HG1 H 0.216 0.020 2 910 80 80 VAL HG2 H 0.154 0.020 2 911 80 80 VAL CA C 58.072 0.400 1 912 80 80 VAL CB C 35.052 0.400 1 913 80 80 VAL CG1 C 18.951 0.400 1 914 80 80 VAL CG2 C 19.459 0.400 1 915 80 80 VAL N N 112.424 0.400 1 916 81 81 VAL H H 8.126 0.020 1 917 81 81 VAL HA H 4.470 0.020 1 918 81 81 VAL HB H 1.823 0.020 1 919 81 81 VAL HG1 H 0.880 0.020 2 920 81 81 VAL HG2 H 0.803 0.020 2 921 81 81 VAL CA C 61.560 0.400 1 922 81 81 VAL CB C 33.692 0.400 1 923 81 81 VAL CG1 C 22.173 0.400 1 924 81 81 VAL CG2 C 20.645 0.400 1 925 81 81 VAL N N 121.924 0.400 1 926 82 82 VAL H H 8.270 0.020 1 927 82 82 VAL HA H 4.777 0.020 1 928 82 82 VAL HB H 1.892 0.020 1 929 82 82 VAL HG1 H 0.803 0.020 2 930 82 82 VAL HG2 H 0.680 0.020 2 931 82 82 VAL CA C 60.098 0.400 1 932 82 82 VAL CB C 32.288 0.400 1 933 82 82 VAL CG1 C 21.409 0.400 1 934 82 82 VAL CG2 C 21.344 0.400 1 935 82 82 VAL N N 126.903 0.400 1 936 83 83 ILE H H 9.060 0.020 1 937 83 83 ILE HA H 4.721 0.020 1 938 83 83 ILE HB H 1.443 0.020 1 939 83 83 ILE HG12 H 1.414 0.020 2 940 83 83 ILE HG13 H 0.618 0.020 2 941 83 83 ILE HG2 H 0.490 0.020 1 942 83 83 ILE HD1 H 0.530 0.020 1 943 83 83 ILE CA C 59.100 0.400 1 944 83 83 ILE CB C 39.839 0.400 1 945 83 83 ILE CG1 C 26.582 0.400 1 946 83 83 ILE CG2 C 16.720 0.400 1 947 83 83 ILE CD1 C 14.981 0.400 1 948 83 83 ILE N N 126.519 0.400 1 949 84 84 VAL H H 9.029 0.020 1 950 84 84 VAL HA H 4.874 0.020 1 951 84 84 VAL HB H 1.539 0.020 1 952 84 84 VAL HG1 H 1.056 0.020 2 953 84 84 VAL HG2 H 0.550 0.020 2 954 84 84 VAL CA C 59.714 0.400 1 955 84 84 VAL CB C 32.966 0.400 1 956 84 84 VAL CG1 C 22.334 0.400 1 957 84 84 VAL CG2 C 20.369 0.400 1 958 84 84 VAL N N 126.888 0.400 1 959 85 85 THR H H 7.718 0.020 1 960 85 85 THR HA H 4.979 0.020 1 961 85 85 THR HB H 4.622 0.020 1 962 85 85 THR HG2 H 1.101 0.020 1 963 85 85 THR CA C 60.023 0.400 1 964 85 85 THR CB C 67.497 0.400 1 965 85 85 THR CG2 C 21.168 0.400 1 966 85 85 THR N N 117.191 0.400 1 967 86 86 THR H H 7.605 0.020 1 968 86 86 THR HA H 4.365 0.020 1 969 86 86 THR HB H 3.403 0.020 1 970 86 86 THR HG2 H 0.502 0.020 1 971 86 86 THR CA C 59.380 0.400 1 972 86 86 THR CB C 68.472 0.400 1 973 86 86 THR CG2 C 19.366 0.400 1 974 86 86 THR N N 115.069 0.400 1 975 87 87 ASP H H 7.644 0.020 1 976 87 87 ASP HA H 4.701 0.020 1 977 87 87 ASP HB2 H 2.914 0.020 2 978 87 87 ASP HB3 H 2.489 0.020 2 979 87 87 ASP CA C 51.910 0.400 1 980 87 87 ASP CB C 40.992 0.400 1 981 87 87 ASP N N 120.489 0.400 1 982 88 88 ASP H H 7.830 0.020 1 983 88 88 ASP HA H 4.341 0.020 1 984 88 88 ASP HB2 H 2.369 0.020 2 985 88 88 ASP HB3 H 2.204 0.020 2 986 88 88 ASP CA C 54.722 0.400 1 987 88 88 ASP CB C 41.958 0.400 1 988 88 88 ASP N N 122.576 0.400 1 989 89 89 LYS H H 8.886 0.020 1 990 89 89 LYS HA H 3.809 0.020 1 991 89 89 LYS HB2 H 1.936 0.020 2 992 89 89 LYS HB3 H 1.934 0.020 2 993 89 89 LYS HG2 H 1.640 0.020 2 994 89 89 LYS HG3 H 1.468 0.020 2 995 89 89 LYS HD2 H 1.621 0.020 2 996 89 89 LYS HD3 H 1.619 0.020 2 997 89 89 LYS HE2 H 2.931 0.020 2 998 89 89 LYS HE3 H 2.935 0.020 2 999 89 89 LYS CA C 59.357 0.400 1 1000 89 89 LYS CB C 32.150 0.400 1 1001 89 89 LYS CG C 24.861 0.400 1 1002 89 89 LYS CD C 29.196 0.400 1 1003 89 89 LYS CE C 41.541 0.400 1 1004 89 89 LYS N N 127.607 0.400 1 1005 90 90 GLU H H 8.988 0.020 1 1006 90 90 GLU HA H 4.143 0.020 1 1007 90 90 GLU HB2 H 2.248 0.020 2 1008 90 90 GLU HB3 H 2.144 0.020 2 1009 90 90 GLU HG2 H 2.515 0.020 2 1010 90 90 GLU HG3 H 2.328 0.020 2 1011 90 90 GLU CA C 58.856 0.400 1 1012 90 90 GLU CB C 28.818 0.400 1 1013 90 90 GLU CG C 36.346 0.400 1 1014 90 90 GLU N N 118.811 0.400 1 1015 91 91 TRP H H 7.848 0.020 1 1016 91 91 TRP HA H 4.338 0.020 1 1017 91 91 TRP HB2 H 3.137 0.020 2 1018 91 91 TRP HB3 H 2.900 0.020 2 1019 91 91 TRP HD1 H 7.099 0.020 1 1020 91 91 TRP HE1 H 10.051 0.020 1 1021 91 91 TRP HE3 H 5.855 0.020 1 1022 91 91 TRP HZ2 H 7.212 0.020 1 1023 91 91 TRP HZ3 H 6.271 0.020 1 1024 91 91 TRP HH2 H 6.628 0.020 1 1025 91 91 TRP CA C 60.713 0.400 1 1026 91 91 TRP CB C 26.908 0.400 1 1027 91 91 TRP CD1 C 124.793 0.400 1 1028 91 91 TRP CE3 C 120.140 0.400 1 1029 91 91 TRP CZ2 C 112.949 0.400 1 1030 91 91 TRP CZ3 C 120.214 0.400 1 1031 91 91 TRP CH2 C 123.458 0.400 1 1032 91 91 TRP N N 120.240 0.400 1 1033 91 91 TRP NE1 N 129.435 0.400 1 1034 92 92 ILE H H 7.275 0.020 1 1035 92 92 ILE HA H 3.186 0.020 1 1036 92 92 ILE HB H 1.272 0.020 1 1037 92 92 ILE HG12 H -1.446 0.020 2 1038 92 92 ILE HG13 H 0.730 0.020 2 1039 92 92 ILE HG2 H -0.232 0.020 1 1040 92 92 ILE HD1 H -0.026 0.020 1 1041 92 92 ILE CA C 65.331 0.400 1 1042 92 92 ILE CB C 36.482 0.400 1 1043 92 92 ILE CG1 C 25.811 0.400 1 1044 92 92 ILE CG2 C 15.123 0.400 1 1045 92 92 ILE CD1 C 13.289 0.400 1 1046 92 92 ILE N N 119.806 0.400 1 1047 93 93 LYS H H 7.840 0.020 1 1048 93 93 LYS HA H 3.852 0.020 1 1049 93 93 LYS HB2 H 2.075 0.020 2 1050 93 93 LYS HB3 H 2.004 0.020 2 1051 93 93 LYS HG2 H 1.555 0.020 2 1052 93 93 LYS HG3 H 1.718 0.020 2 1053 93 93 LYS HD2 H 1.777 0.020 2 1054 93 93 LYS HD3 H 1.777 0.020 2 1055 93 93 LYS HE2 H 2.979 0.020 2 1056 93 93 LYS HE3 H 2.979 0.020 2 1057 93 93 LYS CA C 59.999 0.400 1 1058 93 93 LYS CB C 32.055 0.400 1 1059 93 93 LYS CG C 25.181 0.400 1 1060 93 93 LYS CD C 29.140 0.400 1 1061 93 93 LYS CE C 41.812 0.400 1 1062 93 93 LYS N N 118.562 0.400 1 1063 94 94 ASP H H 7.918 0.020 1 1064 94 94 ASP HA H 4.407 0.020 1 1065 94 94 ASP HB2 H 2.931 0.020 2 1066 94 94 ASP HB3 H 2.482 0.020 2 1067 94 94 ASP CA C 57.646 0.400 1 1068 94 94 ASP CB C 40.358 0.400 1 1069 94 94 ASP N N 119.648 0.400 1 1070 95 95 PHE H H 8.328 0.020 1 1071 95 95 PHE HA H 3.909 0.020 1 1072 95 95 PHE HB2 H 3.504 0.020 2 1073 95 95 PHE HB3 H 3.764 0.020 2 1074 95 95 PHE HD1 H 7.127 0.020 1 1075 95 95 PHE HD2 H 7.127 0.020 1 1076 95 95 PHE HE1 H 7.000 0.020 1 1077 95 95 PHE HE2 H 7.000 0.020 1 1078 95 95 PHE HZ H 6.978 0.020 1 1079 95 95 PHE CA C 61.713 0.400 1 1080 95 95 PHE CB C 39.529 0.400 1 1081 95 95 PHE CD1 C 131.524 0.400 1 1082 95 95 PHE CD2 C 131.541 0.400 1 1083 95 95 PHE CE1 C 130.348 0.400 1 1084 95 95 PHE CE2 C 130.419 0.400 1 1085 95 95 PHE CZ C 128.504 0.400 1 1086 95 95 PHE N N 120.321 0.400 1 1087 96 96 ILE H H 8.520 0.020 1 1088 96 96 ILE HA H 3.506 0.020 1 1089 96 96 ILE HB H 2.041 0.020 1 1090 96 96 ILE HG12 H 0.956 0.020 2 1091 96 96 ILE HG13 H 1.949 0.020 2 1092 96 96 ILE HG2 H 0.982 0.020 1 1093 96 96 ILE HD1 H 0.724 0.020 1 1094 96 96 ILE CA C 65.902 0.400 1 1095 96 96 ILE CB C 37.974 0.400 1 1096 96 96 ILE CG1 C 29.743 0.400 1 1097 96 96 ILE CG2 C 17.539 0.400 1 1098 96 96 ILE CD1 C 14.539 0.400 1 1099 96 96 ILE N N 118.737 0.400 1 1100 97 97 GLU H H 8.405 0.020 1 1101 97 97 GLU HA H 3.957 0.020 1 1102 97 97 GLU HB2 H 2.165 0.020 2 1103 97 97 GLU HB3 H 2.163 0.020 2 1104 97 97 GLU HG2 H 2.478 0.020 2 1105 97 97 GLU HG3 H 2.323 0.020 2 1106 97 97 GLU CA C 59.734 0.400 1 1107 97 97 GLU CB C 29.260 0.400 1 1108 97 97 GLU CG C 36.426 0.400 1 1109 97 97 GLU N N 118.991 0.400 1 1110 98 98 GLU H H 7.904 0.020 1 1111 98 98 GLU HA H 3.956 0.020 1 1112 98 98 GLU HB2 H 2.058 0.020 2 1113 98 98 GLU HB3 H 2.053 0.020 2 1114 98 98 GLU HG2 H 2.388 0.020 2 1115 98 98 GLU HG3 H 2.012 0.020 2 1116 98 98 GLU CA C 58.475 0.400 1 1117 98 98 GLU CB C 28.872 0.400 1 1118 98 98 GLU CG C 35.715 0.400 1 1119 98 98 GLU N N 118.596 0.400 1 1120 99 99 ALA H H 8.361 0.020 1 1121 99 99 ALA HA H 3.873 0.020 1 1122 99 99 ALA HB H 1.367 0.020 1 1123 99 99 ALA CA C 55.143 0.400 1 1124 99 99 ALA CB C 17.954 0.400 1 1125 99 99 ALA N N 122.967 0.400 1 1126 100 100 LYS H H 8.801 0.020 1 1127 100 100 LYS HA H 3.973 0.020 1 1128 100 100 LYS HB2 H 1.942 0.020 2 1129 100 100 LYS HB3 H 1.829 0.020 2 1130 100 100 LYS HG2 H 1.465 0.020 2 1131 100 100 LYS HG3 H 1.648 0.020 2 1132 100 100 LYS HD2 H 1.659 0.020 2 1133 100 100 LYS HD3 H 1.659 0.020 2 1134 100 100 LYS HE2 H 2.937 0.020 2 1135 100 100 LYS HE3 H 2.938 0.020 2 1136 100 100 LYS CA C 59.475 0.400 1 1137 100 100 LYS CB C 31.880 0.400 1 1138 100 100 LYS CG C 24.941 0.400 1 1139 100 100 LYS CD C 29.156 0.400 1 1140 100 100 LYS CE C 41.877 0.400 1 1141 100 100 LYS N N 118.614 0.400 1 1142 101 101 GLU H H 7.849 0.020 1 1143 101 101 GLU HA H 3.992 0.020 1 1144 101 101 GLU HB2 H 2.089 0.020 2 1145 101 101 GLU HB3 H 2.089 0.020 2 1146 101 101 GLU HG2 H 2.346 0.020 2 1147 101 101 GLU HG3 H 2.300 0.020 2 1148 101 101 GLU CA C 58.523 0.400 1 1149 101 101 GLU CB C 28.897 0.400 1 1150 101 101 GLU CG C 35.000 0.400 1 1151 101 101 GLU N N 119.895 0.400 1 1152 102 102 ARG H H 7.205 0.020 1 1153 102 102 ARG HA H 4.095 0.020 1 1154 102 102 ARG HB2 H 1.426 0.020 2 1155 102 102 ARG HB3 H 1.152 0.020 2 1156 102 102 ARG HG2 H 0.505 0.020 2 1157 102 102 ARG HG3 H 0.849 0.020 2 1158 102 102 ARG HD2 H 2.472 0.020 2 1159 102 102 ARG HD3 H 2.218 0.020 2 1160 102 102 ARG HE H 7.025 0.020 1 1161 102 102 ARG CA C 54.382 0.400 1 1162 102 102 ARG CB C 29.905 0.400 1 1163 102 102 ARG CG C 25.851 0.400 1 1164 102 102 ARG CD C 41.814 0.400 1 1165 102 102 ARG N N 116.654 0.400 1 1166 102 102 ARG NE N 85.000 0.400 1 1167 103 103 GLY H H 7.865 0.020 1 1168 103 103 GLY HA2 H 3.768 0.020 2 1169 103 103 GLY HA3 H 3.973 0.020 2 1170 103 103 GLY CA C 45.741 0.400 1 1171 103 103 GLY N N 108.273 0.400 1 1172 104 104 VAL H H 7.488 0.020 1 1173 104 104 VAL HA H 4.118 0.020 1 1174 104 104 VAL HB H 1.699 0.020 1 1175 104 104 VAL HG1 H 0.821 0.020 2 1176 104 104 VAL HG2 H 0.454 0.020 2 1177 104 104 VAL CA C 60.403 0.400 1 1178 104 104 VAL CB C 33.722 0.400 1 1179 104 104 VAL CG1 C 21.570 0.400 1 1180 104 104 VAL CG2 C 20.478 0.400 1 1181 104 104 VAL N N 119.156 0.400 1 1182 105 105 GLU H H 8.227 0.020 1 1183 105 105 GLU HA H 4.515 0.020 1 1184 105 105 GLU HB2 H 2.057 0.020 2 1185 105 105 GLU HB3 H 2.192 0.020 2 1186 105 105 GLU HG2 H 2.446 0.020 2 1187 105 105 GLU HG3 H 2.246 0.020 2 1188 105 105 GLU CA C 56.429 0.400 1 1189 105 105 GLU CB C 30.481 0.400 1 1190 105 105 GLU CG C 36.972 0.400 1 1191 105 105 GLU N N 124.642 0.400 1 1192 106 106 VAL H H 8.465 0.020 1 1193 106 106 VAL HA H 4.904 0.020 1 1194 106 106 VAL HB H 2.042 0.020 1 1195 106 106 VAL HG1 H 0.805 0.020 2 1196 106 106 VAL HG2 H 1.005 0.020 2 1197 106 106 VAL CA C 60.414 0.400 1 1198 106 106 VAL CB C 34.782 0.400 1 1199 106 106 VAL CG1 C 21.490 0.400 1 1200 106 106 VAL CG2 C 22.794 0.400 1 1201 106 106 VAL N N 119.784 0.400 1 1202 107 107 PHE H H 9.049 0.020 1 1203 107 107 PHE HA H 5.049 0.020 1 1204 107 107 PHE HB2 H 2.993 0.020 2 1205 107 107 PHE HB3 H 2.578 0.020 2 1206 107 107 PHE HD1 H 6.972 0.020 1 1207 107 107 PHE HD2 H 6.972 0.020 1 1208 107 107 PHE HE1 H 7.153 0.020 1 1209 107 107 PHE HE2 H 7.153 0.020 1 1210 107 107 PHE HZ H 7.180 0.020 1 1211 107 107 PHE CA C 56.465 0.400 1 1212 107 107 PHE CB C 40.695 0.400 1 1213 107 107 PHE CD1 C 131.672 0.400 1 1214 107 107 PHE CD2 C 131.789 0.400 1 1215 107 107 PHE CE1 C 130.956 0.400 1 1216 107 107 PHE CE2 C 131.086 0.400 1 1217 107 107 PHE CZ C 129.186 0.400 1 1218 107 107 PHE N N 131.546 0.400 1 1219 108 108 VAL H H 8.809 0.020 1 1220 108 108 VAL HA H 4.873 0.020 1 1221 108 108 VAL HB H 1.982 0.020 1 1222 108 108 VAL HG1 H 0.737 0.020 2 1223 108 108 VAL HG2 H 0.844 0.020 2 1224 108 108 VAL CA C 59.867 0.400 1 1225 108 108 VAL CB C 34.173 0.400 1 1226 108 108 VAL CG1 C 20.533 0.400 1 1227 108 108 VAL CG2 C 21.317 0.400 1 1228 108 108 VAL N N 124.378 0.400 1 1229 109 109 VAL H H 9.080 0.020 1 1230 109 109 VAL HA H 4.990 0.020 1 1231 109 109 VAL HB H 1.948 0.020 1 1232 109 109 VAL HG1 H 0.864 0.020 2 1233 109 109 VAL HG2 H 0.727 0.020 2 1234 109 109 VAL CA C 60.481 0.400 1 1235 109 109 VAL CB C 32.851 0.400 1 1236 109 109 VAL CG1 C 22.275 0.400 1 1237 109 109 VAL CG2 C 21.047 0.400 1 1238 109 109 VAL N N 126.696 0.400 1 1239 110 110 TYR H H 8.829 0.020 1 1240 110 110 TYR HA H 5.122 0.020 1 1241 110 110 TYR HB2 H 2.636 0.020 2 1242 110 110 TYR HB3 H 2.928 0.020 2 1243 110 110 TYR HD1 H 6.844 0.020 1 1244 110 110 TYR HD2 H 6.844 0.020 1 1245 110 110 TYR HE1 H 6.589 0.020 1 1246 110 110 TYR HE2 H 6.589 0.020 1 1247 110 110 TYR CA C 55.488 0.400 1 1248 110 110 TYR CB C 40.556 0.400 1 1249 110 110 TYR CD1 C 132.245 0.400 1 1250 110 110 TYR CD2 C 132.236 0.400 1 1251 110 110 TYR CE1 C 118.141 0.400 1 1252 110 110 TYR CE2 C 117.910 0.400 1 1253 110 110 TYR N N 127.074 0.400 1 1254 111 111 ASN H H 8.513 0.020 1 1255 111 111 ASN HA H 5.355 0.020 1 1256 111 111 ASN HB2 H 2.203 0.020 2 1257 111 111 ASN HB3 H 2.857 0.020 2 1258 111 111 ASN HD21 H 6.937 0.020 2 1259 111 111 ASN HD22 H 6.651 0.020 2 1260 111 111 ASN CA C 50.638 0.400 1 1261 111 111 ASN CB C 41.170 0.400 1 1262 111 111 ASN N N 125.445 0.400 1 1263 111 111 ASN ND2 N 107.679 0.400 1 1264 112 112 ASN H H 7.872 0.020 1 1265 112 112 ASN HA H 4.505 0.020 1 1266 112 112 ASN HB2 H 2.339 0.020 2 1267 112 112 ASN HB3 H 2.342 0.020 2 1268 112 112 ASN HD21 H 7.220 0.020 2 1269 112 112 ASN HD22 H 7.019 0.020 2 1270 112 112 ASN CA C 53.262 0.400 1 1271 112 112 ASN CB C 41.627 0.400 1 1272 112 112 ASN N N 123.225 0.400 1 1273 112 112 ASN ND2 N 112.854 0.400 1 1274 113 113 LYS H H 8.775 0.020 1 1275 113 113 LYS HA H 4.204 0.020 1 1276 113 113 LYS HB2 H 1.868 0.020 2 1277 113 113 LYS HB3 H 1.908 0.020 2 1278 113 113 LYS HG2 H 1.497 0.020 2 1279 113 113 LYS HG3 H 1.498 0.020 2 1280 113 113 LYS HD2 H 1.722 0.020 2 1281 113 113 LYS HD3 H 1.722 0.020 2 1282 113 113 LYS HE2 H 3.032 0.020 2 1283 113 113 LYS HE3 H 3.037 0.020 2 1284 113 113 LYS CA C 57.642 0.400 1 1285 113 113 LYS CB C 32.426 0.400 1 1286 113 113 LYS CG C 24.554 0.400 1 1287 113 113 LYS CD C 28.957 0.400 1 1288 113 113 LYS CE C 41.766 0.400 1 1289 113 113 LYS N N 125.465 0.400 1 1290 114 114 ASP H H 8.660 0.020 1 1291 114 114 ASP HA H 4.683 0.020 1 1292 114 114 ASP HB2 H 2.791 0.020 2 1293 114 114 ASP HB3 H 2.579 0.020 2 1294 114 114 ASP CA C 54.000 0.400 1 1295 114 114 ASP CB C 42.188 0.400 1 1296 114 114 ASP N N 121.513 0.400 1 1297 115 115 ASP H H 8.671 0.020 1 1298 115 115 ASP HA H 4.259 0.020 1 1299 115 115 ASP HB2 H 2.704 0.020 2 1300 115 115 ASP HB3 H 2.704 0.020 2 1301 115 115 ASP CA C 56.555 0.400 1 1302 115 115 ASP CB C 41.337 0.400 1 1303 115 115 ASP N N 125.873 0.400 1 1304 116 116 ASP H H 8.387 0.020 1 1305 116 116 ASP HA H 4.451 0.020 1 1306 116 116 ASP HB2 H 2.787 0.020 2 1307 116 116 ASP HB3 H 2.662 0.020 2 1308 116 116 ASP CA C 56.554 0.400 1 1309 116 116 ASP CB C 40.028 0.400 1 1310 116 116 ASP N N 119.627 0.400 1 1311 117 117 ARG H H 8.127 0.020 1 1312 117 117 ARG HA H 4.219 0.020 1 1313 117 117 ARG HB2 H 1.891 0.020 2 1314 117 117 ARG HB3 H 2.124 0.020 2 1315 117 117 ARG HG2 H 1.774 0.020 2 1316 117 117 ARG HG3 H 1.773 0.020 2 1317 117 117 ARG HD2 H 3.260 0.020 2 1318 117 117 ARG HD3 H 3.260 0.020 2 1319 117 117 ARG CA C 57.356 0.400 1 1320 117 117 ARG CB C 29.800 0.400 1 1321 117 117 ARG CG C 26.502 0.400 1 1322 117 117 ARG CD C 42.385 0.400 1 1323 117 117 ARG N N 119.806 0.400 1 1324 118 118 ARG H H 8.031 0.020 1 1325 118 118 ARG HA H 4.117 0.020 1 1326 118 118 ARG HB2 H 1.918 0.020 2 1327 118 118 ARG HB3 H 2.100 0.020 2 1328 118 118 ARG HG2 H 1.393 0.020 2 1329 118 118 ARG HG3 H 1.368 0.020 2 1330 118 118 ARG HD2 H 3.091 0.020 2 1331 118 118 ARG HD3 H 3.572 0.020 2 1332 118 118 ARG CA C 60.000 0.400 1 1333 118 118 ARG CB C 29.682 0.400 1 1334 118 118 ARG CG C 28.820 0.400 1 1335 118 118 ARG CD C 43.100 0.400 1 1336 118 118 ARG N N 118.741 0.400 1 1337 119 119 LYS HA H 4.045 0.020 1 1338 119 119 LYS HB2 H 1.899 0.020 2 1339 119 119 LYS HB3 H 1.898 0.020 2 1340 119 119 LYS HG2 H 1.573 0.020 2 1341 119 119 LYS HG3 H 1.412 0.020 2 1342 119 119 LYS HD2 H 1.702 0.020 2 1343 119 119 LYS HD3 H 1.701 0.020 2 1344 119 119 LYS HE2 H 2.979 0.020 2 1345 119 119 LYS HE3 H 2.979 0.020 2 1346 119 119 LYS CA C 58.748 0.400 1 1347 119 119 LYS CB C 31.936 0.400 1 1348 119 119 LYS CG C 24.892 0.400 1 1349 119 119 LYS CD C 29.048 0.400 1 1350 119 119 LYS CE C 41.774 0.400 1 1351 120 120 GLU H H 8.129 0.020 1 1352 120 120 GLU HA H 4.035 0.020 1 1353 120 120 GLU HB2 H 1.970 0.020 2 1354 120 120 GLU HB3 H 2.034 0.020 2 1355 120 120 GLU HG2 H 2.359 0.020 2 1356 120 120 GLU HG3 H 2.160 0.020 2 1357 120 120 GLU CA C 58.213 0.400 1 1358 120 120 GLU CB C 29.564 0.400 1 1359 120 120 GLU CG C 35.879 0.400 1 1360 120 120 GLU N N 119.256 0.400 1 1361 121 121 ALA H H 7.874 0.020 1 1362 121 121 ALA HA H 3.792 0.020 1 1363 121 121 ALA HB H 1.032 0.020 1 1364 121 121 ALA CA C 54.047 0.400 1 1365 121 121 ALA CB C 17.640 0.400 1 1366 121 121 ALA N N 121.658 0.400 1 1367 122 122 GLN H H 7.813 0.020 1 1368 122 122 GLN HA H 3.912 0.020 1 1369 122 122 GLN HB2 H 2.138 0.020 2 1370 122 122 GLN HB3 H 2.137 0.020 2 1371 122 122 GLN HG2 H 2.376 0.020 2 1372 122 122 GLN HG3 H 2.488 0.020 2 1373 122 122 GLN HE21 H 7.469 0.020 2 1374 122 122 GLN HE22 H 6.918 0.020 2 1375 122 122 GLN CA C 57.961 0.400 1 1376 122 122 GLN CB C 28.695 0.400 1 1377 122 122 GLN CG C 33.879 0.400 1 1378 122 122 GLN N N 115.417 0.400 1 1379 122 122 GLN NE2 N 111.614 0.400 1 1380 123 123 GLN H H 7.750 0.020 1 1381 123 123 GLN HA H 4.140 0.020 1 1382 123 123 GLN HB2 H 2.064 0.020 2 1383 123 123 GLN HB3 H 2.064 0.020 2 1384 123 123 GLN HG2 H 2.390 0.020 2 1385 123 123 GLN HG3 H 2.393 0.020 2 1386 123 123 GLN HE21 H 7.461 0.020 2 1387 123 123 GLN HE22 H 6.815 0.020 2 1388 123 123 GLN CA C 56.938 0.400 1 1389 123 123 GLN CB C 28.909 0.400 1 1390 123 123 GLN CG C 33.611 0.400 1 1391 123 123 GLN N N 116.531 0.400 1 1392 123 123 GLN NE2 N 111.594 0.400 1 1393 124 124 GLU H H 8.239 0.020 1 1394 124 124 GLU HA H 3.962 0.020 1 1395 124 124 GLU HB2 H 1.303 0.020 2 1396 124 124 GLU HB3 H 1.528 0.020 2 1397 124 124 GLU HG2 H 1.762 0.020 2 1398 124 124 GLU HG3 H 1.910 0.020 2 1399 124 124 GLU CA C 57.694 0.400 1 1400 124 124 GLU CB C 29.721 0.400 1 1401 124 124 GLU CG C 35.719 0.400 1 1402 124 124 GLU N N 118.712 0.400 1 1403 125 125 PHE H H 7.631 0.020 1 1404 125 125 PHE HA H 4.755 0.020 1 1405 125 125 PHE HB2 H 3.131 0.020 2 1406 125 125 PHE HB3 H 2.811 0.020 2 1407 125 125 PHE HD1 H 7.114 0.020 1 1408 125 125 PHE HD2 H 7.114 0.020 1 1409 125 125 PHE HE1 H 6.959 0.020 1 1410 125 125 PHE HE2 H 6.959 0.020 1 1411 125 125 PHE HZ H 7.035 0.020 1 1412 125 125 PHE CA C 56.546 0.400 1 1413 125 125 PHE CB C 38.582 0.400 1 1414 125 125 PHE CD1 C 131.380 0.400 1 1415 125 125 PHE CD2 C 131.412 0.400 1 1416 125 125 PHE CE1 C 130.336 0.400 1 1417 125 125 PHE CE2 C 130.413 0.400 1 1418 125 125 PHE CZ C 129.231 0.400 1 1419 125 125 PHE N N 114.852 0.400 1 1420 126 126 ARG H H 7.362 0.020 1 1421 126 126 ARG HA H 4.346 0.020 1 1422 126 126 ARG HB2 H 1.930 0.020 2 1423 126 126 ARG HB3 H 1.892 0.020 2 1424 126 126 ARG HG2 H 1.813 0.020 2 1425 126 126 ARG HG3 H 1.680 0.020 2 1426 126 126 ARG HD2 H 3.282 0.020 2 1427 126 126 ARG HD3 H 3.282 0.020 2 1428 126 126 ARG CA C 57.138 0.400 1 1429 126 126 ARG CB C 30.083 0.400 1 1430 126 126 ARG CG C 27.074 0.400 1 1431 126 126 ARG CD C 42.840 0.400 1 1432 126 126 ARG N N 119.676 0.400 1 1433 127 127 SER H H 8.344 0.020 1 1434 127 127 SER HA H 4.532 0.020 1 1435 127 127 SER HB2 H 3.946 0.020 2 1436 127 127 SER HB3 H 3.800 0.020 2 1437 127 127 SER CA C 57.713 0.400 1 1438 127 127 SER CB C 63.806 0.400 1 1439 127 127 SER N N 118.562 0.400 1 1440 128 128 ASP H H 8.469 0.020 1 1441 128 128 ASP HA H 4.530 0.020 1 1442 128 128 ASP HB2 H 2.698 0.020 2 1443 128 128 ASP HB3 H 2.622 0.020 2 1444 128 128 ASP CA C 55.894 0.400 1 1445 128 128 ASP CB C 40.076 0.400 1 1446 128 128 ASP N N 121.409 0.400 1 1447 129 129 GLY H H 8.715 0.020 1 1448 129 129 GLY HA2 H 3.859 0.020 2 1449 129 129 GLY HA3 H 4.131 0.020 2 1450 129 129 GLY CA C 45.692 0.400 1 1451 129 129 GLY N N 111.569 0.400 1 1452 130 130 VAL H H 7.806 0.020 1 1453 130 130 VAL HA H 4.714 0.020 1 1454 130 130 VAL HB H 2.115 0.020 1 1455 130 130 VAL HG1 H 0.859 0.020 2 1456 130 130 VAL HG2 H 0.794 0.020 2 1457 130 130 VAL CA C 61.211 0.400 1 1458 130 130 VAL CB C 34.267 0.400 1 1459 130 130 VAL CG1 C 21.229 0.400 1 1460 130 130 VAL CG2 C 21.472 0.400 1 1461 130 130 VAL N N 120.108 0.400 1 1462 131 131 ASP H H 8.560 0.020 1 1463 131 131 ASP HA H 4.919 0.020 1 1464 131 131 ASP HB2 H 2.634 0.020 2 1465 131 131 ASP HB3 H 2.430 0.020 2 1466 131 131 ASP CA C 52.928 0.400 1 1467 131 131 ASP CB C 43.122 0.400 1 1468 131 131 ASP N N 128.295 0.400 1 1469 132 132 VAL H H 8.117 0.020 1 1470 132 132 VAL HA H 4.731 0.020 1 1471 132 132 VAL HB H 1.905 0.020 1 1472 132 132 VAL HG1 H 0.728 0.020 2 1473 132 132 VAL HG2 H 0.738 0.020 2 1474 132 132 VAL CA C 60.208 0.400 1 1475 132 132 VAL CB C 33.791 0.400 1 1476 132 132 VAL CG1 C 20.774 0.400 1 1477 132 132 VAL CG2 C 20.591 0.400 1 1478 132 132 VAL N N 122.387 0.400 1 1479 133 133 ARG H H 9.136 0.020 1 1480 133 133 ARG HA H 4.873 0.020 1 1481 133 133 ARG HB2 H 1.821 0.020 2 1482 133 133 ARG HB3 H 1.816 0.020 2 1483 133 133 ARG HG2 H 1.694 0.020 2 1484 133 133 ARG HG3 H 1.492 0.020 2 1485 133 133 ARG HD2 H 3.287 0.020 2 1486 133 133 ARG HD3 H 3.219 0.020 2 1487 133 133 ARG CA C 52.856 0.400 1 1488 133 133 ARG CB C 31.125 0.400 1 1489 133 133 ARG CG C 26.578 0.400 1 1490 133 133 ARG CD C 42.202 0.400 1 1491 133 133 ARG N N 127.791 0.400 1 1492 134 134 THR H H 8.753 0.020 1 1493 134 134 THR HA H 5.448 0.020 1 1494 134 134 THR HB H 4.161 0.020 1 1495 134 134 THR HG2 H 1.303 0.020 1 1496 134 134 THR CA C 59.402 0.400 1 1497 134 134 THR CB C 69.719 0.400 1 1498 134 134 THR CG2 C 21.913 0.400 1 1499 134 134 THR N N 115.746 0.400 1 1500 135 135 VAL H H 8.619 0.020 1 1501 135 135 VAL HA H 4.863 0.020 1 1502 135 135 VAL HB H 2.214 0.020 1 1503 135 135 VAL HG1 H 0.707 0.020 2 1504 135 135 VAL HG2 H 0.819 0.020 2 1505 135 135 VAL CA C 58.403 0.400 1 1506 135 135 VAL CB C 35.385 0.400 1 1507 135 135 VAL CG1 C 18.795 0.400 1 1508 135 135 VAL CG2 C 22.594 0.400 1 1509 135 135 VAL N N 115.465 0.400 1 1510 136 136 SER H H 9.162 0.020 1 1511 136 136 SER HA H 4.538 0.020 1 1512 136 136 SER HB2 H 3.929 0.020 2 1513 136 136 SER HB3 H 3.758 0.020 2 1514 136 136 SER CA C 58.534 0.400 1 1515 136 136 SER CB C 64.948 0.400 1 1516 136 136 SER N N 117.636 0.400 1 1517 137 137 ASP H H 7.554 0.020 1 1518 137 137 ASP HA H 4.753 0.020 1 1519 137 137 ASP HB2 H 2.931 0.020 2 1520 137 137 ASP HB3 H 2.819 0.020 2 1521 137 137 ASP CA C 52.761 0.400 1 1522 137 137 ASP CB C 43.264 0.400 1 1523 137 137 ASP N N 118.996 0.400 1 1524 138 138 LYS H H 8.692 0.020 1 1525 138 138 LYS HA H 3.804 0.020 1 1526 138 138 LYS HB2 H 1.815 0.020 2 1527 138 138 LYS HB3 H 1.812 0.020 2 1528 138 138 LYS HG2 H 1.393 0.020 2 1529 138 138 LYS HG3 H 1.369 0.020 2 1530 138 138 LYS HD2 H 1.614 0.020 2 1531 138 138 LYS HD3 H 1.610 0.020 2 1532 138 138 LYS HE2 H 2.942 0.020 2 1533 138 138 LYS HE3 H 2.936 0.020 2 1534 138 138 LYS CA C 59.487 0.400 1 1535 138 138 LYS CB C 32.101 0.400 1 1536 138 138 LYS CG C 23.967 0.400 1 1537 138 138 LYS CD C 29.184 0.400 1 1538 138 138 LYS CE C 41.788 0.400 1 1539 138 138 LYS N N 120.142 0.400 1 1540 139 139 GLU H H 8.420 0.020 1 1541 139 139 GLU HA H 4.002 0.020 1 1542 139 139 GLU HB2 H 2.152 0.020 2 1543 139 139 GLU HB3 H 2.021 0.020 2 1544 139 139 GLU HG2 H 2.326 0.020 2 1545 139 139 GLU HG3 H 2.329 0.020 2 1546 139 139 GLU CA C 59.735 0.400 1 1547 139 139 GLU CB C 28.211 0.400 1 1548 139 139 GLU CG C 36.386 0.400 1 1549 139 139 GLU N N 120.303 0.400 1 1550 140 140 GLU H H 8.411 0.020 1 1551 140 140 GLU HA H 4.116 0.020 1 1552 140 140 GLU HB2 H 2.115 0.020 2 1553 140 140 GLU HB3 H 2.198 0.020 2 1554 140 140 GLU HG2 H 2.326 0.020 2 1555 140 140 GLU HG3 H 2.640 0.020 2 1556 140 140 GLU CA C 58.646 0.400 1 1557 140 140 GLU CB C 30.101 0.400 1 1558 140 140 GLU CG C 36.493 0.400 1 1559 140 140 GLU N N 120.466 0.400 1 1560 141 141 LEU H H 7.896 0.020 1 1561 141 141 LEU HA H 3.849 0.020 1 1562 141 141 LEU HB2 H 2.027 0.020 2 1563 141 141 LEU HB3 H 1.573 0.020 2 1564 141 141 LEU HG H 1.495 0.020 1 1565 141 141 LEU HD1 H 0.787 0.020 2 1566 141 141 LEU HD2 H 0.767 0.020 2 1567 141 141 LEU CA C 59.644 0.400 1 1568 141 141 LEU CB C 41.775 0.400 1 1569 141 141 LEU CG C 28.016 0.400 1 1570 141 141 LEU CD1 C 25.300 0.400 1 1571 141 141 LEU CD2 C 24.909 0.400 1 1572 141 141 LEU N N 120.662 0.400 1 1573 142 142 ILE H H 8.506 0.020 1 1574 142 142 ILE HA H 3.498 0.020 1 1575 142 142 ILE HB H 2.027 0.020 1 1576 142 142 ILE HG12 H 1.267 0.020 2 1577 142 142 ILE HG13 H 1.631 0.020 2 1578 142 142 ILE HG2 H 0.848 0.020 1 1579 142 142 ILE HD1 H 0.730 0.020 1 1580 142 142 ILE CA C 63.853 0.400 1 1581 142 142 ILE CB C 36.290 0.400 1 1582 142 142 ILE CG1 C 28.697 0.400 1 1583 142 142 ILE CG2 C 17.074 0.400 1 1584 142 142 ILE CD1 C 11.733 0.400 1 1585 142 142 ILE N N 119.222 0.400 1 1586 143 143 GLU H H 7.970 0.020 1 1587 143 143 GLU HA H 4.107 0.020 1 1588 143 143 GLU HB2 H 2.181 0.020 2 1589 143 143 GLU HB3 H 2.089 0.020 2 1590 143 143 GLU HG2 H 2.387 0.020 2 1591 143 143 GLU HG3 H 2.226 0.020 2 1592 143 143 GLU CA C 59.140 0.400 1 1593 143 143 GLU CB C 28.521 0.400 1 1594 143 143 GLU CG C 35.240 0.400 1 1595 143 143 GLU N N 120.339 0.400 1 1596 144 144 GLN H H 7.897 0.020 1 1597 144 144 GLN HA H 4.027 0.020 1 1598 144 144 GLN HB2 H 2.315 0.020 2 1599 144 144 GLN HB3 H 2.316 0.020 2 1600 144 144 GLN HG2 H 2.157 0.020 2 1601 144 144 GLN HG3 H 2.748 0.020 2 1602 144 144 GLN HE21 H 7.653 0.020 2 1603 144 144 GLN HE22 H 6.883 0.020 2 1604 144 144 GLN CA C 58.045 0.400 1 1605 144 144 GLN CB C 27.436 0.400 1 1606 144 144 GLN CG C 33.332 0.400 1 1607 144 144 GLN N N 116.514 0.400 1 1608 144 144 GLN NE2 N 113.007 0.400 1 1609 145 145 VAL H H 8.096 0.020 1 1610 145 145 VAL HA H 3.308 0.020 1 1611 145 145 VAL HB H 2.268 0.020 1 1612 145 145 VAL HG1 H 0.769 0.020 2 1613 145 145 VAL HG2 H 1.004 0.020 2 1614 145 145 VAL CA C 66.138 0.400 1 1615 145 145 VAL CB C 31.006 0.400 1 1616 145 145 VAL CG1 C 21.610 0.400 1 1617 145 145 VAL CG2 C 22.514 0.400 1 1618 145 145 VAL N N 119.701 0.400 1 1619 146 146 ARG H H 8.589 0.020 1 1620 146 146 ARG HA H 3.758 0.020 1 1621 146 146 ARG HB2 H 1.898 0.020 2 1622 146 146 ARG HB3 H 1.806 0.020 2 1623 146 146 ARG HG2 H 1.502 0.020 2 1624 146 146 ARG HG3 H 1.760 0.020 2 1625 146 146 ARG HD2 H 3.098 0.020 2 1626 146 146 ARG HD3 H 3.097 0.020 2 1627 146 146 ARG HE H 7.334 0.020 1 1628 146 146 ARG CA C 60.044 0.400 1 1629 146 146 ARG CB C 30.056 0.400 1 1630 146 146 ARG CG C 27.952 0.400 1 1631 146 146 ARG CD C 43.515 0.400 1 1632 146 146 ARG N N 119.025 0.400 1 1633 146 146 ARG NE N 84.779 0.400 1 1634 147 147 ARG H H 7.781 0.020 1 1635 147 147 ARG HA H 3.930 0.020 1 1636 147 147 ARG HB2 H 1.874 0.020 2 1637 147 147 ARG HB3 H 1.817 0.020 2 1638 147 147 ARG HG2 H 1.542 0.020 2 1639 147 147 ARG HG3 H 1.866 0.020 2 1640 147 147 ARG HD2 H 3.105 0.020 2 1641 147 147 ARG HD3 H 3.205 0.020 2 1642 147 147 ARG CA C 58.949 0.400 1 1643 147 147 ARG CB C 29.959 0.400 1 1644 147 147 ARG CG C 27.636 0.400 1 1645 147 147 ARG CD C 43.627 0.400 1 1646 147 147 ARG N N 116.619 0.400 1 1647 148 148 PHE H H 7.644 0.020 1 1648 148 148 PHE HA H 4.124 0.020 1 1649 148 148 PHE HB2 H 2.700 0.020 2 1650 148 148 PHE HB3 H 2.390 0.020 2 1651 148 148 PHE HD1 H 6.653 0.020 1 1652 148 148 PHE HD2 H 6.653 0.020 1 1653 148 148 PHE HE1 H 7.112 0.020 1 1654 148 148 PHE HE2 H 7.112 0.020 1 1655 148 148 PHE HZ H 7.168 0.020 1 1656 148 148 PHE CA C 59.772 0.400 1 1657 148 148 PHE CB C 38.813 0.400 1 1658 148 148 PHE CD1 C 131.260 0.400 1 1659 148 148 PHE CD2 C 131.330 0.400 1 1660 148 148 PHE CE1 C 131.247 0.400 1 1661 148 148 PHE CE2 C 131.211 0.400 1 1662 148 148 PHE CZ C 129.389 0.400 1 1663 148 148 PHE N N 118.741 0.400 1 1664 149 149 VAL H H 8.282 0.020 1 1665 149 149 VAL HA H 3.458 0.020 1 1666 149 149 VAL HB H 2.076 0.020 1 1667 149 149 VAL HG1 H 0.928 0.020 2 1668 149 149 VAL HG2 H 0.881 0.020 2 1669 149 149 VAL CA C 65.281 0.400 1 1670 149 149 VAL CB C 31.149 0.400 1 1671 149 149 VAL CG1 C 22.511 0.400 1 1672 149 149 VAL CG2 C 21.796 0.400 1 1673 149 149 VAL N N 117.620 0.400 1 1674 150 150 ARG H H 7.670 0.020 1 1675 150 150 ARG HA H 4.084 0.020 1 1676 150 150 ARG HB2 H 1.852 0.020 2 1677 150 150 ARG HB3 H 1.798 0.020 2 1678 150 150 ARG HG2 H 1.607 0.020 2 1679 150 150 ARG HG3 H 1.728 0.020 2 1680 150 150 ARG HD2 H 3.154 0.020 2 1681 150 150 ARG HD3 H 3.150 0.020 2 1682 150 150 ARG CA C 57.830 0.400 1 1683 150 150 ARG CB C 29.768 0.400 1 1684 150 150 ARG CG C 27.218 0.400 1 1685 150 150 ARG CD C 43.427 0.400 1 1686 150 150 ARG N N 118.509 0.400 1 1687 151 151 LYS H H 7.535 0.020 1 1688 151 151 LYS HA H 4.131 0.020 1 1689 151 151 LYS HB2 H 1.818 0.020 2 1690 151 151 LYS HB3 H 1.747 0.020 2 1691 151 151 LYS HG2 H 1.398 0.020 2 1692 151 151 LYS HG3 H 1.311 0.020 2 1693 151 151 LYS HD2 H 1.582 0.020 2 1694 151 151 LYS HD3 H 1.581 0.020 2 1695 151 151 LYS HE2 H 2.903 0.020 2 1696 151 151 LYS HE3 H 2.902 0.020 2 1697 151 151 LYS CA C 57.236 0.400 1 1698 151 151 LYS CB C 32.097 0.400 1 1699 151 151 LYS CG C 24.560 0.400 1 1700 151 151 LYS CD C 29.004 0.400 1 1701 151 151 LYS CE C 41.853 0.400 1 1702 151 151 LYS N N 118.830 0.400 1 1703 152 152 VAL H H 7.624 0.020 1 1704 152 152 VAL HA H 3.841 0.020 1 1705 152 152 VAL HB H 1.926 0.020 1 1706 152 152 VAL HG1 H 0.710 0.020 2 1707 152 152 VAL HG2 H 0.808 0.020 2 1708 152 152 VAL CA C 63.638 0.400 1 1709 152 152 VAL CB C 31.751 0.400 1 1710 152 152 VAL CG1 C 21.275 0.400 1 1711 152 152 VAL CG2 C 21.353 0.400 1 1712 152 152 VAL N N 118.547 0.400 1 1713 153 153 GLY H H 8.286 0.020 1 1714 153 153 GLY HA2 H 3.958 0.020 2 1715 153 153 GLY HA3 H 3.959 0.020 2 1716 153 153 GLY CA C 45.317 0.400 1 1717 153 153 GLY N N 110.274 0.400 1 1718 154 154 SER H H 7.894 0.020 1 1719 154 154 SER HA H 4.464 0.020 1 1720 154 154 SER HB2 H 3.957 0.020 2 1721 154 154 SER HB3 H 3.900 0.020 2 1722 154 154 SER CA C 58.291 0.400 1 1723 154 154 SER CB C 63.758 0.400 1 1724 154 154 SER N N 114.698 0.400 1 1725 155 155 LEU H H 8.148 0.020 1 1726 155 155 LEU HA H 4.294 0.020 1 1727 155 155 LEU HB2 H 1.671 0.020 2 1728 155 155 LEU HB3 H 1.550 0.020 2 1729 155 155 LEU HG H 1.674 0.020 1 1730 155 155 LEU HD1 H 0.922 0.020 2 1731 155 155 LEU HD2 H 0.863 0.020 2 1732 155 155 LEU CA C 55.426 0.400 1 1733 155 155 LEU CB C 41.811 0.400 1 1734 155 155 LEU CG C 26.668 0.400 1 1735 155 155 LEU CD1 C 24.778 0.400 1 1736 155 155 LEU CD2 C 23.225 0.400 1 1737 155 155 LEU N N 123.456 0.400 1 1738 156 156 GLU H H 8.219 0.020 1 1739 156 156 GLU HA H 4.178 0.020 1 1740 156 156 GLU HB2 H 1.891 0.020 2 1741 156 156 GLU HB3 H 1.904 0.020 2 1742 156 156 GLU HG2 H 2.149 0.020 2 1743 156 156 GLU HG3 H 2.213 0.020 2 1744 156 156 GLU CA C 56.568 0.400 1 1745 156 156 GLU CB C 29.950 0.400 1 1746 156 156 GLU CG C 35.839 0.400 1 1747 156 156 GLU N N 120.155 0.400 1 1748 157 157 HIS H H 8.208 0.020 1 1749 157 157 HIS HA H 4.573 0.020 1 1750 157 157 HIS HB2 H 3.089 0.020 2 1751 157 157 HIS HB3 H 3.088 0.020 2 1752 157 157 HIS HD2 H 7.129 0.020 1 1753 157 157 HIS HE1 H 8.080 0.020 1 1754 157 157 HIS CA C 55.735 0.400 1 1755 157 157 HIS CB C 29.853 0.400 1 1756 157 157 HIS CD2 C 119.840 0.400 1 1757 157 157 HIS N N 119.332 0.400 1 1758 158 158 HIS H H 8.068 0.020 1 1759 158 158 HIS HA H 4.424 0.020 1 1760 158 158 HIS HB2 H 3.082 0.020 2 1761 158 158 HIS HB3 H 3.206 0.020 2 1762 158 158 HIS HD2 H 7.009 0.020 1 1763 158 158 HIS CA C 57.002 0.400 1 1764 158 158 HIS CB C 30.000 0.400 1 1765 158 158 HIS CD2 C 119.840 0.400 1 1766 158 158 HIS N N 125.232 0.400 1 stop_ save_