data_25987 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the T119M variant of transthyretin in its monomeric state ; _BMRB_accession_number 25987 _BMRB_flat_file_name bmr25987.str _Entry_type original _Submission_date 2016-03-09 _Accession_date 2016-03-17 _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 Kim 'Jin Hae' . . 2 Oroz Javier . . 3 Zweckstetter Markus . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 652 "13C chemical shifts" 381 "15N chemical shifts" 114 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-03-04 update BMRB 'update entry citation' 2017-05-08 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25986 'Solution structure of the F87M/L110M variant of transthyretin in the monomeric state' stop_ _Original_release_date 2016-03-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of Monomeric Transthyretin Carrying the Clinically Important T119M Mutation. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27885756 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kim 'Jin Hae' . . 2 Oroz Javier . . 3 Zweckstetter Markus . . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_name_full 'Angewandte Chemie (International ed. in English)' _Journal_volume 55 _Journal_issue 52 _Journal_ISSN 1521-3773 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 16168 _Page_last 16171 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name transthyretin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $T119M_M-TTR 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_T119M_M-TTR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common T119M_M-TTR _Molecular_mass 13809.627 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 127 _Mol_residue_sequence ; GPTGTGESKCPLMVKVLDAV RGSPAINVAVHVFRKAADDT WEPFASGKTSESGELHGLTT EEEFVEGIYKVEIDTKSYWK ALGISPMHEHAEVVFTANDS GPRRYTIAAMLSPYSYSTMA VVTNPKE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 PRO 3 3 THR 4 4 GLY 5 5 THR 6 6 GLY 7 7 GLU 8 8 SER 9 9 LYS 10 10 CYS 11 11 PRO 12 12 LEU 13 13 MET 14 14 VAL 15 15 LYS 16 16 VAL 17 17 LEU 18 18 ASP 19 19 ALA 20 20 VAL 21 21 ARG 22 22 GLY 23 23 SER 24 24 PRO 25 25 ALA 26 26 ILE 27 27 ASN 28 28 VAL 29 29 ALA 30 30 VAL 31 31 HIS 32 32 VAL 33 33 PHE 34 34 ARG 35 35 LYS 36 36 ALA 37 37 ALA 38 38 ASP 39 39 ASP 40 40 THR 41 41 TRP 42 42 GLU 43 43 PRO 44 44 PHE 45 45 ALA 46 46 SER 47 47 GLY 48 48 LYS 49 49 THR 50 50 SER 51 51 GLU 52 52 SER 53 53 GLY 54 54 GLU 55 55 LEU 56 56 HIS 57 57 GLY 58 58 LEU 59 59 THR 60 60 THR 61 61 GLU 62 62 GLU 63 63 GLU 64 64 PHE 65 65 VAL 66 66 GLU 67 67 GLY 68 68 ILE 69 69 TYR 70 70 LYS 71 71 VAL 72 72 GLU 73 73 ILE 74 74 ASP 75 75 THR 76 76 LYS 77 77 SER 78 78 TYR 79 79 TRP 80 80 LYS 81 81 ALA 82 82 LEU 83 83 GLY 84 84 ILE 85 85 SER 86 86 PRO 87 87 MET 88 88 HIS 89 89 GLU 90 90 HIS 91 91 ALA 92 92 GLU 93 93 VAL 94 94 VAL 95 95 PHE 96 96 THR 97 97 ALA 98 98 ASN 99 99 ASP 100 100 SER 101 101 GLY 102 102 PRO 103 103 ARG 104 104 ARG 105 105 TYR 106 106 THR 107 107 ILE 108 108 ALA 109 109 ALA 110 110 MET 111 111 LEU 112 112 SER 113 113 PRO 114 114 TYR 115 115 SER 116 116 TYR 117 117 SER 118 118 THR 119 119 MET 120 120 ALA 121 121 VAL 122 122 VAL 123 123 THR 124 124 ASN 125 125 PRO 126 126 LYS 127 127 GLU 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 _Details $T119M_M-TTR Human 9606 Eukaryota Metazoa Homo sapiens 'Triple mutations (F87M/L110M/T119M) are introduced into the wild-type.' 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 $T119M_M-TTR 'recombinant technology' . Escherichia coli M15 pREP4 pQE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $T119M_M-TTR . mM 0.6 1.2 '[U-13C; U-15N]' MES 50 mM . . 'natural abundance' 'sodium chloride' 100 mM . . 'natural abundance' DTT 5 mM . . 'natural abundance' DSS 0.1 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600_av _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_700_ox _Saveframe_category NMR_spectrometer _Manufacturer Oxford _Model Avance _Field_strength 700 _Details . save_ save_900_cryo _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M 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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 GLY HA2 H 4.178 0.020 2 2 1 1 GLY HA3 H 4.141 0.020 2 3 1 1 GLY CA C 44.637 0.400 1 4 2 2 PRO HA H 4.505 0.020 1 5 2 2 PRO HB2 H 2.297 0.020 2 6 2 2 PRO HB3 H 1.968 0.020 2 7 2 2 PRO HG2 H 2.021 0.020 2 8 2 2 PRO HG3 H 1.970 0.020 2 9 2 2 PRO HD2 H 3.641 0.020 1 10 2 2 PRO HD3 H 3.641 0.020 1 11 2 2 PRO CA C 63.384 0.400 1 12 2 2 PRO CB C 32.177 0.400 1 13 2 2 PRO CG C 27.327 0.400 1 14 2 2 PRO CD C 49.887 0.400 1 15 3 3 THR H H 8.322 0.020 1 16 3 3 THR HA H 4.366 0.020 1 17 3 3 THR HB H 4.262 0.020 1 18 3 3 THR HG2 H 1.221 0.020 1 19 3 3 THR CA C 62.018 0.400 1 20 3 3 THR CB C 69.875 0.400 1 21 3 3 THR CG2 C 21.633 0.400 1 22 3 3 THR N N 113.714 0.400 1 23 4 4 GLY H H 8.424 0.020 1 24 4 4 GLY HA2 H 4.042 0.020 1 25 4 4 GLY HA3 H 4.042 0.020 1 26 4 4 GLY CA C 45.517 0.400 1 27 4 4 GLY N N 111.126 0.400 1 28 5 5 THR H H 8.181 0.020 1 29 5 5 THR HA H 4.362 0.020 1 30 5 5 THR HB H 4.281 0.020 1 31 5 5 THR HG2 H 1.187 0.020 1 32 5 5 THR CA C 61.981 0.400 1 33 5 5 THR CB C 69.846 0.400 1 34 5 5 THR CG2 C 21.575 0.400 1 35 5 5 THR N N 112.922 0.400 1 36 6 6 GLY H H 8.507 0.020 1 37 6 6 GLY HA2 H 3.968 0.020 2 38 6 6 GLY HA3 H 3.951 0.020 2 39 6 6 GLY CA C 45.517 0.400 1 40 6 6 GLY N N 111.160 0.400 1 41 7 7 GLU H H 8.292 0.020 1 42 7 7 GLU HA H 4.296 0.020 1 43 7 7 GLU HB2 H 2.019 0.020 2 44 7 7 GLU HB3 H 1.900 0.020 2 45 7 7 GLU HG2 H 2.205 0.020 1 46 7 7 GLU HG3 H 2.205 0.020 1 47 7 7 GLU CA C 56.651 0.400 1 48 7 7 GLU CB C 30.456 0.400 1 49 7 7 GLU CG C 36.326 0.400 1 50 7 7 GLU N N 120.717 0.400 1 51 8 8 SER H H 8.405 0.020 1 52 8 8 SER HA H 4.424 0.020 1 53 8 8 SER HB2 H 3.878 0.020 1 54 8 8 SER HB3 H 3.878 0.020 1 55 8 8 SER CA C 58.635 0.400 1 56 8 8 SER CB C 63.700 0.400 1 57 8 8 SER N N 117.148 0.400 1 58 9 9 LYS H H 8.494 0.020 1 59 9 9 LYS HA H 4.374 0.020 1 60 9 9 LYS HB2 H 1.860 0.020 2 61 9 9 LYS HB3 H 1.719 0.020 2 62 9 9 LYS HG2 H 1.450 0.020 2 63 9 9 LYS HG3 H 1.384 0.020 2 64 9 9 LYS HD2 H 1.661 0.020 1 65 9 9 LYS HD3 H 1.661 0.020 1 66 9 9 LYS HE2 H 2.980 0.020 1 67 9 9 LYS HE3 H 2.980 0.020 1 68 9 9 LYS CA C 55.741 0.400 1 69 9 9 LYS CB C 32.914 0.400 1 70 9 9 LYS CG C 24.932 0.400 1 71 9 9 LYS CD C 29.058 0.400 1 72 9 9 LYS CE C 42.193 0.400 1 73 9 9 LYS N N 123.180 0.400 1 74 10 10 CYS H H 8.357 0.020 1 75 10 10 CYS HA H 4.822 0.020 1 76 10 10 CYS HB2 H 3.074 0.020 1 77 10 10 CYS HB3 H 3.074 0.020 1 78 10 10 CYS CA C 55.863 0.400 1 79 10 10 CYS CB C 27.755 0.400 1 80 10 10 CYS N N 122.188 0.400 1 81 11 11 PRO HA H 4.597 0.020 1 82 11 11 PRO HB2 H 2.453 0.020 2 83 11 11 PRO HB3 H 2.051 0.020 2 84 11 11 PRO CA C 64.379 0.400 1 85 11 11 PRO CB C 32.931 0.400 1 86 12 12 LEU H H 6.993 0.020 1 87 12 12 LEU HA H 5.092 0.020 1 88 12 12 LEU HB2 H 1.071 0.020 1 89 12 12 LEU HB3 H 1.071 0.020 1 90 12 12 LEU HG H 1.011 0.020 1 91 12 12 LEU HD1 H 0.468 0.020 2 92 12 12 LEU HD2 H 0.610 0.020 2 93 12 12 LEU CA C 53.695 0.400 1 94 12 12 LEU CB C 45.091 0.400 1 95 12 12 LEU CG C 27.382 0.400 1 96 12 12 LEU CD1 C 25.397 0.400 1 97 12 12 LEU CD2 C 23.900 0.400 1 98 12 12 LEU N N 119.799 0.400 1 99 13 13 MET H H 8.558 0.020 1 100 13 13 MET HA H 4.639 0.020 1 101 13 13 MET HB2 H 1.989 0.020 1 102 13 13 MET HB3 H 1.989 0.020 1 103 13 13 MET HG2 H 2.236 0.020 2 104 13 13 MET HG3 H 2.292 0.020 2 105 13 13 MET HE H 1.826 0.020 1 106 13 13 MET CA C 54.652 0.400 1 107 13 13 MET CB C 35.230 0.400 1 108 13 13 MET CG C 32.213 0.400 1 109 13 13 MET CE C 17.284 0.400 1 110 13 13 MET N N 126.217 0.400 1 111 14 14 VAL H H 7.664 0.020 1 112 14 14 VAL HA H 5.006 0.020 1 113 14 14 VAL HB H 1.727 0.020 1 114 14 14 VAL HG1 H 0.656 0.020 2 115 14 14 VAL HG2 H 0.659 0.020 2 116 14 14 VAL CA C 60.422 0.400 1 117 14 14 VAL CB C 34.874 0.400 1 118 14 14 VAL CG1 C 20.703 0.400 1 119 14 14 VAL CG2 C 20.811 0.400 1 120 14 14 VAL N N 122.177 0.400 1 121 15 15 LYS H H 9.071 0.020 1 122 15 15 LYS HA H 5.082 0.020 1 123 15 15 LYS HB2 H 1.506 0.020 2 124 15 15 LYS HB3 H 1.687 0.020 2 125 15 15 LYS HG2 H 1.203 0.020 1 126 15 15 LYS HG3 H 1.203 0.020 1 127 15 15 LYS HD2 H 1.596 0.020 1 128 15 15 LYS HD3 H 1.596 0.020 1 129 15 15 LYS HE2 H 2.842 0.020 1 130 15 15 LYS HE3 H 2.842 0.020 1 131 15 15 LYS CA C 54.939 0.400 1 132 15 15 LYS CB C 35.853 0.400 1 133 15 15 LYS CG C 25.069 0.400 1 134 15 15 LYS CD C 29.667 0.400 1 135 15 15 LYS CE C 42.157 0.400 1 136 15 15 LYS N N 127.788 0.400 1 137 16 16 VAL H H 9.249 0.020 1 138 16 16 VAL HA H 4.839 0.020 1 139 16 16 VAL HB H 2.003 0.020 1 140 16 16 VAL HG1 H 0.662 0.020 2 141 16 16 VAL HG2 H 0.611 0.020 2 142 16 16 VAL CA C 61.161 0.400 1 143 16 16 VAL CB C 33.000 0.400 1 144 16 16 VAL CG1 C 23.344 0.400 1 145 16 16 VAL CG2 C 21.634 0.400 1 146 16 16 VAL N N 125.178 0.400 1 147 17 17 LEU H H 8.664 0.020 1 148 17 17 LEU HA H 4.715 0.020 1 149 17 17 LEU HB2 H 1.700 0.020 2 150 17 17 LEU HB3 H 1.364 0.020 2 151 17 17 LEU HG H 1.491 0.020 1 152 17 17 LEU HD1 H 0.737 0.020 2 153 17 17 LEU HD2 H 0.745 0.020 2 154 17 17 LEU CA C 53.405 0.400 1 155 17 17 LEU CB C 45.610 0.400 1 156 17 17 LEU CG C 27.502 0.400 1 157 17 17 LEU CD1 C 24.119 0.400 1 158 17 17 LEU CD2 C 24.704 0.400 1 159 17 17 LEU N N 127.533 0.400 1 160 18 18 ASP H H 8.819 0.020 1 161 18 18 ASP HA H 4.610 0.020 1 162 18 18 ASP HB2 H 2.987 0.020 2 163 18 18 ASP HB3 H 2.381 0.020 2 164 18 18 ASP CA C 53.608 0.400 1 165 18 18 ASP CB C 41.853 0.400 1 166 18 18 ASP N N 122.304 0.400 1 167 19 19 ALA H H 9.297 0.020 1 168 19 19 ALA HA H 4.197 0.020 1 169 19 19 ALA HB H 1.442 0.020 1 170 19 19 ALA CA C 54.228 0.400 1 171 19 19 ALA CB C 19.812 0.400 1 172 19 19 ALA N N 128.045 0.400 1 173 20 20 VAL H H 8.843 0.020 1 174 20 20 VAL HA H 3.947 0.020 1 175 20 20 VAL HB H 2.535 0.020 1 176 20 20 VAL HG1 H 1.064 0.020 2 177 20 20 VAL HG2 H 1.132 0.020 2 178 20 20 VAL CA C 65.294 0.400 1 179 20 20 VAL CB C 32.052 0.400 1 180 20 20 VAL CG1 C 21.353 0.400 1 181 20 20 VAL CG2 C 22.774 0.400 1 182 20 20 VAL N N 118.963 0.400 1 183 21 21 ARG H H 8.381 0.020 1 184 21 21 ARG HA H 4.298 0.020 1 185 21 21 ARG HB2 H 1.584 0.020 2 186 21 21 ARG HB3 H 1.971 0.020 2 187 21 21 ARG HG2 H 1.696 0.020 2 188 21 21 ARG HG3 H 1.830 0.020 2 189 21 21 ARG HD2 H 3.244 0.020 1 190 21 21 ARG HD3 H 3.244 0.020 1 191 21 21 ARG CA C 56.734 0.400 1 192 21 21 ARG CB C 31.851 0.400 1 193 21 21 ARG CG C 28.266 0.400 1 194 21 21 ARG CD C 43.552 0.400 1 195 21 21 ARG N N 117.917 0.400 1 196 22 22 GLY H H 8.338 0.020 1 197 22 22 GLY HA2 H 3.985 0.020 2 198 22 22 GLY HA3 H 3.837 0.020 2 199 22 22 GLY CA C 46.532 0.400 1 200 22 22 GLY N N 109.293 0.400 1 201 23 23 SER H H 7.422 0.020 1 202 23 23 SER HA H 4.986 0.020 1 203 23 23 SER HB2 H 3.923 0.020 2 204 23 23 SER HB3 H 3.719 0.020 2 205 23 23 SER CA C 55.592 0.400 1 206 23 23 SER CB C 64.708 0.400 1 207 23 23 SER N N 112.563 0.400 1 208 24 24 PRO HA H 4.400 0.020 1 209 24 24 PRO HB2 H 1.938 0.020 2 210 24 24 PRO HB3 H 1.575 0.020 2 211 24 24 PRO HG2 H 2.109 0.020 2 212 24 24 PRO HG3 H 1.872 0.020 2 213 24 24 PRO HD2 H 3.735 0.020 2 214 24 24 PRO HD3 H 3.838 0.020 2 215 24 24 PRO CA C 63.576 0.400 1 216 24 24 PRO CB C 32.222 0.400 1 217 24 24 PRO CG C 27.930 0.400 1 218 24 24 PRO CD C 50.783 0.400 1 219 25 25 ALA H H 8.068 0.020 1 220 25 25 ALA HA H 4.464 0.020 1 221 25 25 ALA HB H 0.372 0.020 1 222 25 25 ALA CA C 50.805 0.400 1 223 25 25 ALA CB C 19.106 0.400 1 224 25 25 ALA N N 126.967 0.400 1 225 26 26 ILE H H 8.073 0.020 1 226 26 26 ILE HA H 3.819 0.020 1 227 26 26 ILE HB H 1.643 0.020 1 228 26 26 ILE HG12 H 1.436 0.020 2 229 26 26 ILE HG13 H 1.110 0.020 2 230 26 26 ILE HG2 H 0.821 0.020 1 231 26 26 ILE HD1 H 0.912 0.020 1 232 26 26 ILE CA C 61.794 0.400 1 233 26 26 ILE CB C 39.761 0.400 1 234 26 26 ILE CG1 C 26.955 0.400 1 235 26 26 ILE CG2 C 17.024 0.400 1 236 26 26 ILE CD1 C 13.986 0.400 1 237 26 26 ILE N N 126.988 0.400 1 238 27 27 ASN H H 7.856 0.020 1 239 27 27 ASN HA H 4.307 0.020 1 240 27 27 ASN HB2 H 2.696 0.020 2 241 27 27 ASN HB3 H 3.198 0.020 2 242 27 27 ASN HD21 H 6.881 0.020 2 243 27 27 ASN HD22 H 7.624 0.020 2 244 27 27 ASN CA C 54.551 0.400 1 245 27 27 ASN CB C 37.201 0.400 1 246 27 27 ASN N N 122.121 0.400 1 247 27 27 ASN ND2 N 112.424 0.400 1 248 28 28 VAL H H 8.307 0.020 1 249 28 28 VAL HA H 3.945 0.020 1 250 28 28 VAL HB H 1.717 0.020 1 251 28 28 VAL HG1 H 0.587 0.020 2 252 28 28 VAL HG2 H 0.272 0.020 2 253 28 28 VAL CA C 62.192 0.400 1 254 28 28 VAL CB C 31.994 0.400 1 255 28 28 VAL CG1 C 22.410 0.400 1 256 28 28 VAL CG2 C 23.434 0.400 1 257 28 28 VAL N N 119.630 0.400 1 258 29 29 ALA H H 8.796 0.020 1 259 29 29 ALA HA H 4.570 0.020 1 260 29 29 ALA HB H 1.519 0.020 1 261 29 29 ALA CA C 52.586 0.400 1 262 29 29 ALA CB C 19.838 0.400 1 263 29 29 ALA N N 130.417 0.400 1 264 30 30 VAL H H 8.505 0.020 1 265 30 30 VAL HA H 4.576 0.020 1 266 30 30 VAL HB H 1.521 0.020 1 267 30 30 VAL HG1 H 0.626 0.020 2 268 30 30 VAL HG2 H 0.651 0.020 2 269 30 30 VAL CA C 60.682 0.400 1 270 30 30 VAL CB C 34.462 0.400 1 271 30 30 VAL CG1 C 21.338 0.400 1 272 30 30 VAL CG2 C 20.936 0.400 1 273 30 30 VAL N N 122.626 0.400 1 274 31 31 HIS H H 9.124 0.020 1 275 31 31 HIS HA H 4.962 0.020 1 276 31 31 HIS HB2 H 3.101 0.020 2 277 31 31 HIS HB3 H 2.963 0.020 2 278 31 31 HIS HD2 H 7.115 0.020 1 279 31 31 HIS CA C 55.059 0.400 1 280 31 31 HIS CB C 33.104 0.400 1 281 31 31 HIS CD2 C 120.151 0.400 1 282 31 31 HIS N N 124.109 0.400 1 283 32 32 VAL H H 9.263 0.020 1 284 32 32 VAL HA H 5.510 0.020 1 285 32 32 VAL HB H 2.242 0.020 1 286 32 32 VAL HG1 H 1.251 0.020 2 287 32 32 VAL HG2 H 0.868 0.020 2 288 32 32 VAL CA C 60.161 0.400 1 289 32 32 VAL CB C 33.172 0.400 1 290 32 32 VAL CG1 C 22.428 0.400 1 291 32 32 VAL CG2 C 21.854 0.400 1 292 32 32 VAL N N 121.663 0.400 1 293 33 33 PHE H H 10.064 0.020 1 294 33 33 PHE HA H 5.529 0.020 1 295 33 33 PHE HB2 H 2.694 0.020 2 296 33 33 PHE HB3 H 3.258 0.020 2 297 33 33 PHE HD1 H 6.852 0.020 1 298 33 33 PHE HD2 H 6.852 0.020 1 299 33 33 PHE HE1 H 7.259 0.020 1 300 33 33 PHE HE2 H 7.259 0.020 1 301 33 33 PHE CA C 56.449 0.400 1 302 33 33 PHE CB C 44.635 0.400 1 303 33 33 PHE CD1 C 131.750 0.400 1 304 33 33 PHE CE1 C 131.490 0.400 1 305 33 33 PHE N N 128.596 0.400 1 306 34 34 ARG H H 9.624 0.020 1 307 34 34 ARG HA H 5.006 0.020 1 308 34 34 ARG HB2 H 1.768 0.020 2 309 34 34 ARG HB3 H 1.080 0.020 2 310 34 34 ARG HG2 H 1.249 0.020 1 311 34 34 ARG HG3 H 1.249 0.020 1 312 34 34 ARG HD2 H 2.941 0.020 2 313 34 34 ARG HD3 H 2.801 0.020 2 314 34 34 ARG HH11 H 6.998 0.020 1 315 34 34 ARG HH12 H 6.998 0.020 1 316 34 34 ARG CA C 54.295 0.400 1 317 34 34 ARG CB C 34.401 0.400 1 318 34 34 ARG CG C 27.023 0.400 1 319 34 34 ARG CD C 43.324 0.400 1 320 34 34 ARG N N 122.685 0.400 1 321 35 35 LYS H H 8.779 0.020 1 322 35 35 LYS HA H 3.775 0.020 1 323 35 35 LYS HB2 H 1.366 0.020 2 324 35 35 LYS HB3 H 0.797 0.020 2 325 35 35 LYS HG2 H 0.040 0.020 1 326 35 35 LYS HG3 H 0.040 0.020 1 327 35 35 LYS HD2 H 0.963 0.020 1 328 35 35 LYS HD3 H 0.963 0.020 1 329 35 35 LYS HE2 H 2.260 0.020 1 330 35 35 LYS HE3 H 2.260 0.020 1 331 35 35 LYS CA C 57.360 0.400 1 332 35 35 LYS CB C 32.049 0.400 1 333 35 35 LYS CG C 24.155 0.400 1 334 35 35 LYS CD C 28.590 0.400 1 335 35 35 LYS CE C 41.383 0.400 1 336 35 35 LYS N N 130.271 0.400 1 337 36 36 ALA H H 8.924 0.020 1 338 36 36 ALA HA H 4.486 0.020 1 339 36 36 ALA HB H 1.456 0.020 1 340 36 36 ALA CA C 51.075 0.400 1 341 36 36 ALA CB C 20.680 0.400 1 342 36 36 ALA N N 131.457 0.400 1 343 37 37 ALA H H 8.545 0.020 1 344 37 37 ALA HA H 4.039 0.020 1 345 37 37 ALA HB H 1.392 0.020 1 346 37 37 ALA CA C 54.391 0.400 1 347 37 37 ALA CB C 18.372 0.400 1 348 37 37 ALA N N 122.600 0.400 1 349 38 38 ASP H H 7.777 0.020 1 350 38 38 ASP HA H 4.411 0.020 1 351 38 38 ASP HB2 H 2.946 0.020 2 352 38 38 ASP HB3 H 2.474 0.020 2 353 38 38 ASP CA C 53.235 0.400 1 354 38 38 ASP CB C 39.609 0.400 1 355 38 38 ASP N N 115.711 0.400 1 356 39 39 ASP H H 8.004 0.020 1 357 39 39 ASP HA H 3.913 0.020 1 358 39 39 ASP HB2 H 2.774 0.020 1 359 39 39 ASP HB3 H 2.774 0.020 1 360 39 39 ASP CA C 56.276 0.400 1 361 39 39 ASP CB C 39.284 0.400 1 362 39 39 ASP N N 112.985 0.400 1 363 40 40 THR H H 7.372 0.020 1 364 40 40 THR HA H 4.199 0.020 1 365 40 40 THR HB H 4.127 0.020 1 366 40 40 THR HG2 H 1.088 0.020 1 367 40 40 THR CA C 61.544 0.400 1 368 40 40 THR CB C 71.016 0.400 1 369 40 40 THR CG2 C 21.585 0.400 1 370 40 40 THR N N 110.743 0.400 1 371 41 41 TRP H H 8.487 0.020 1 372 41 41 TRP HA H 4.871 0.020 1 373 41 41 TRP HB2 H 2.850 0.020 2 374 41 41 TRP HB3 H 2.726 0.020 2 375 41 41 TRP HD1 H 7.107 0.020 1 376 41 41 TRP HE1 H 9.975 0.020 1 377 41 41 TRP HE3 H 7.042 0.020 1 378 41 41 TRP HZ2 H 7.444 0.020 1 379 41 41 TRP HZ3 H 6.793 0.020 1 380 41 41 TRP HH2 H 6.938 0.020 1 381 41 41 TRP CA C 55.678 0.400 1 382 41 41 TRP CB C 30.357 0.400 1 383 41 41 TRP CD1 C 127.739 0.400 1 384 41 41 TRP CE3 C 119.132 0.400 1 385 41 41 TRP CZ2 C 114.909 0.400 1 386 41 41 TRP CZ3 C 123.101 0.400 1 387 41 41 TRP CH2 C 124.537 0.400 1 388 41 41 TRP N N 120.040 0.400 1 389 41 41 TRP NE1 N 128.540 0.400 1 390 42 42 GLU H H 9.361 0.020 1 391 42 42 GLU HA H 5.171 0.020 1 392 42 42 GLU HB2 H 2.171 0.020 2 393 42 42 GLU HB3 H 2.273 0.020 2 394 42 42 GLU HG2 H 2.392 0.020 1 395 42 42 GLU HG3 H 2.392 0.020 1 396 42 42 GLU CA C 53.190 0.400 1 397 42 42 GLU CB C 31.656 0.400 1 398 42 42 GLU CG C 35.987 0.400 1 399 42 42 GLU N N 126.826 0.400 1 400 43 43 PRO HA H 4.192 0.020 1 401 43 43 PRO HB2 H 2.325 0.020 2 402 43 43 PRO HB3 H 1.990 0.020 2 403 43 43 PRO HG2 H 2.330 0.020 2 404 43 43 PRO HG3 H 2.173 0.020 2 405 43 43 PRO HD2 H 3.946 0.020 2 406 43 43 PRO HD3 H 4.269 0.020 2 407 43 43 PRO CA C 65.013 0.400 1 408 43 43 PRO CB C 32.078 0.400 1 409 43 43 PRO CG C 28.136 0.400 1 410 43 43 PRO CD C 51.359 0.400 1 411 44 44 PHE H H 8.908 0.020 1 412 44 44 PHE HA H 4.857 0.020 1 413 44 44 PHE HB2 H 3.169 0.020 2 414 44 44 PHE HB3 H 2.632 0.020 2 415 44 44 PHE HD1 H 7.250 0.020 1 416 44 44 PHE HD2 H 7.250 0.020 1 417 44 44 PHE HE1 H 7.250 0.020 1 418 44 44 PHE HE2 H 7.250 0.020 1 419 44 44 PHE HZ H 7.250 0.020 1 420 44 44 PHE CA C 59.305 0.400 1 421 44 44 PHE CB C 42.769 0.400 1 422 44 44 PHE CD1 C 131.354 0.400 1 423 44 44 PHE N N 125.231 0.400 1 424 45 45 ALA H H 7.967 0.020 1 425 45 45 ALA HA H 4.554 0.020 1 426 45 45 ALA HB H 1.222 0.020 1 427 45 45 ALA CA C 52.487 0.400 1 428 45 45 ALA CB C 23.311 0.400 1 429 45 45 ALA N N 118.836 0.400 1 430 46 46 SER H H 8.642 0.020 1 431 46 46 SER HA H 5.120 0.020 1 432 46 46 SER HB2 H 3.914 0.020 2 433 46 46 SER HB3 H 3.680 0.020 2 434 46 46 SER CA C 57.795 0.400 1 435 46 46 SER CB C 66.180 0.400 1 436 46 46 SER N N 113.505 0.400 1 437 47 47 GLY H H 8.454 0.020 1 438 47 47 GLY HA2 H 4.193 0.020 2 439 47 47 GLY HA3 H 3.917 0.020 2 440 47 47 GLY CA C 45.841 0.400 1 441 47 47 GLY N N 106.711 0.400 1 442 48 48 LYS H H 8.618 0.020 1 443 48 48 LYS HA H 5.564 0.020 1 444 48 48 LYS HB2 H 1.528 0.020 1 445 48 48 LYS HB3 H 1.528 0.020 1 446 48 48 LYS HG2 H 1.334 0.020 2 447 48 48 LYS HG3 H 1.194 0.020 2 448 48 48 LYS HD2 H 1.580 0.020 2 449 48 48 LYS HD3 H 1.518 0.020 2 450 48 48 LYS HE2 H 2.924 0.020 1 451 48 48 LYS HE3 H 2.924 0.020 1 452 48 48 LYS CA C 53.877 0.400 1 453 48 48 LYS CB C 36.253 0.400 1 454 48 48 LYS CG C 24.750 0.400 1 455 48 48 LYS CD C 29.355 0.400 1 456 48 48 LYS CE C 42.236 0.400 1 457 48 48 LYS N N 120.308 0.400 1 458 49 49 THR H H 8.685 0.020 1 459 49 49 THR HA H 4.006 0.020 1 460 49 49 THR HB H 4.172 0.020 1 461 49 49 THR HG2 H 0.988 0.020 1 462 49 49 THR CA C 62.188 0.400 1 463 49 49 THR CB C 70.555 0.400 1 464 49 49 THR CG2 C 23.725 0.400 1 465 49 49 THR N N 111.544 0.400 1 466 50 50 SER H H 8.634 0.020 1 467 50 50 SER HA H 4.737 0.020 1 468 50 50 SER HB2 H 4.462 0.020 2 469 50 50 SER HB3 H 4.195 0.020 2 470 50 50 SER CA C 57.222 0.400 1 471 50 50 SER CB C 65.692 0.400 1 472 50 50 SER N N 118.267 0.400 1 473 51 51 GLU H H 9.173 0.020 1 474 51 51 GLU HA H 4.103 0.020 1 475 51 51 GLU HB2 H 2.140 0.020 1 476 51 51 GLU HB3 H 2.140 0.020 1 477 51 51 GLU HG2 H 2.395 0.020 1 478 51 51 GLU HG3 H 2.395 0.020 1 479 51 51 GLU CA C 59.301 0.400 1 480 51 51 GLU CB C 29.134 0.400 1 481 51 51 GLU CG C 36.456 0.400 1 482 51 51 GLU N N 118.855 0.400 1 483 52 52 SER H H 8.168 0.020 1 484 52 52 SER HA H 4.484 0.020 1 485 52 52 SER HB2 H 3.837 0.020 2 486 52 52 SER HB3 H 4.048 0.020 2 487 52 52 SER CA C 57.737 0.400 1 488 52 52 SER CB C 64.030 0.400 1 489 52 52 SER N N 111.794 0.400 1 490 53 53 GLY H H 8.572 0.020 1 491 53 53 GLY HA2 H 4.172 0.020 2 492 53 53 GLY HA3 H 3.850 0.020 2 493 53 53 GLY CA C 45.609 0.400 1 494 53 53 GLY N N 111.637 0.400 1 495 54 54 GLU H H 7.298 0.020 1 496 54 54 GLU HA H 5.195 0.020 1 497 54 54 GLU HB2 H 1.842 0.020 2 498 54 54 GLU HB3 H 1.782 0.020 2 499 54 54 GLU CA C 54.638 0.400 1 500 54 54 GLU CB C 33.201 0.400 1 501 54 54 GLU N N 115.714 0.400 1 502 55 55 LEU H H 8.647 0.020 1 503 55 55 LEU HB2 H 1.624 0.020 2 504 55 55 LEU HB3 H 1.006 0.020 2 505 55 55 LEU HG H 1.332 0.020 1 506 55 55 LEU HD1 H 0.532 0.020 2 507 55 55 LEU HD2 H 0.849 0.020 2 508 55 55 LEU CA C 54.395 0.400 1 509 55 55 LEU CB C 44.373 0.400 1 510 55 55 LEU CG C 27.177 0.400 1 511 55 55 LEU CD1 C 26.758 0.400 1 512 55 55 LEU CD2 C 22.971 0.400 1 513 55 55 LEU N N 122.971 0.400 1 514 56 56 HIS HA H 4.960 0.020 1 515 56 56 HIS HB2 H 3.241 0.020 2 516 56 56 HIS HB3 H 3.003 0.020 2 517 56 56 HIS HD2 H 6.997 0.020 1 518 56 56 HIS CA C 55.532 0.400 1 519 56 56 HIS CB C 32.570 0.400 1 520 56 56 HIS CD2 C 118.400 0.400 1 521 57 57 GLY H H 8.263 0.020 1 522 57 57 GLY HA2 H 4.092 0.020 2 523 57 57 GLY HA3 H 3.914 0.020 2 524 57 57 GLY CA C 46.810 0.400 1 525 57 57 GLY N N 108.292 0.400 1 526 58 58 LEU H H 8.391 0.020 1 527 58 58 LEU HA H 3.950 0.020 1 528 58 58 LEU HB2 H 1.057 0.020 2 529 58 58 LEU HB3 H 1.507 0.020 2 530 58 58 LEU HG H 1.360 0.020 1 531 58 58 LEU HD1 H 0.589 0.020 2 532 58 58 LEU HD2 H 0.551 0.020 2 533 58 58 LEU CA C 57.454 0.400 1 534 58 58 LEU CB C 43.748 0.400 1 535 58 58 LEU CG C 27.281 0.400 1 536 58 58 LEU CD1 C 23.406 0.400 1 537 58 58 LEU CD2 C 25.100 0.400 1 538 58 58 LEU N N 119.766 0.400 1 539 59 59 THR H H 7.357 0.020 1 540 59 59 THR HA H 4.667 0.020 1 541 59 59 THR HB H 3.902 0.020 1 542 59 59 THR HG2 H 0.811 0.020 1 543 59 59 THR CA C 59.553 0.400 1 544 59 59 THR CB C 68.431 0.400 1 545 59 59 THR N N 108.077 0.400 1 546 60 60 THR H H 8.565 0.020 1 547 60 60 THR HA H 4.919 0.020 1 548 60 60 THR HB H 4.624 0.020 1 549 60 60 THR HG2 H 1.238 0.020 1 550 60 60 THR CA C 59.508 0.400 1 551 60 60 THR CB C 72.585 0.400 1 552 60 60 THR CG2 C 21.676 0.400 1 553 60 60 THR N N 111.725 0.400 1 554 61 61 GLU H H 9.115 0.020 1 555 61 61 GLU HA H 4.103 0.020 1 556 61 61 GLU HB2 H 2.127 0.020 1 557 61 61 GLU HB3 H 2.127 0.020 1 558 61 61 GLU CA C 60.072 0.400 1 559 61 61 GLU CB C 29.968 0.400 1 560 61 61 GLU N N 120.990 0.400 1 561 62 62 GLU H H 8.760 0.020 1 562 62 62 GLU HA H 4.054 0.020 1 563 62 62 GLU HB2 H 2.080 0.020 2 564 62 62 GLU HB3 H 1.984 0.020 2 565 62 62 GLU HG2 H 2.302 0.020 2 566 62 62 GLU HG3 H 2.417 0.020 2 567 62 62 GLU CA C 59.416 0.400 1 568 62 62 GLU CB C 29.511 0.400 1 569 62 62 GLU CG C 36.962 0.400 1 570 62 62 GLU N N 116.308 0.400 1 571 63 63 GLU H H 7.395 0.020 1 572 63 63 GLU HA H 4.349 0.020 1 573 63 63 GLU HB2 H 2.295 0.020 2 574 63 63 GLU HB3 H 2.117 0.020 2 575 63 63 GLU HG2 H 2.284 0.020 1 576 63 63 GLU HG3 H 2.284 0.020 1 577 63 63 GLU CA C 57.201 0.400 1 578 63 63 GLU CB C 31.434 0.400 1 579 63 63 GLU CG C 37.424 0.400 1 580 63 63 GLU N N 115.675 0.400 1 581 64 64 PHE H H 7.941 0.020 1 582 64 64 PHE HA H 5.084 0.020 1 583 64 64 PHE HB2 H 3.283 0.020 1 584 64 64 PHE HB3 H 3.283 0.020 1 585 64 64 PHE HD1 H 7.062 0.020 1 586 64 64 PHE HD2 H 7.062 0.020 1 587 64 64 PHE HE1 H 6.339 0.020 1 588 64 64 PHE HE2 H 6.339 0.020 1 589 64 64 PHE CA C 55.702 0.400 1 590 64 64 PHE CB C 37.558 0.400 1 591 64 64 PHE CD2 C 131.027 0.400 1 592 64 64 PHE CE2 C 130.681 0.400 1 593 64 64 PHE N N 123.522 0.400 1 594 65 65 VAL H H 7.207 0.020 1 595 65 65 VAL HA H 4.261 0.020 1 596 65 65 VAL HB H 2.380 0.020 1 597 65 65 VAL HG1 H 1.015 0.020 2 598 65 65 VAL HG2 H 0.854 0.020 2 599 65 65 VAL CA C 60.290 0.400 1 600 65 65 VAL CB C 33.293 0.400 1 601 65 65 VAL CG1 C 21.831 0.400 1 602 65 65 VAL CG2 C 17.863 0.400 1 603 65 65 VAL N N 116.073 0.400 1 604 66 66 GLU H H 8.665 0.020 1 605 66 66 GLU HA H 4.235 0.020 1 606 66 66 GLU HB2 H 2.017 0.020 2 607 66 66 GLU HB3 H 1.893 0.020 2 608 66 66 GLU HG2 H 2.303 0.020 2 609 66 66 GLU HG3 H 2.142 0.020 2 610 66 66 GLU CA C 57.285 0.400 1 611 66 66 GLU CB C 29.552 0.400 1 612 66 66 GLU CG C 36.492 0.400 1 613 66 66 GLU N N 121.605 0.400 1 614 67 67 GLY H H 8.054 0.020 1 615 67 67 GLY HA2 H 3.749 0.020 2 616 67 67 GLY HA3 H 3.874 0.020 2 617 67 67 GLY CA C 45.069 0.400 1 618 67 67 GLY N N 110.872 0.400 1 619 68 68 ILE H H 8.387 0.020 1 620 68 68 ILE HA H 4.442 0.020 1 621 68 68 ILE HB H 1.348 0.020 1 622 68 68 ILE HG12 H 1.475 0.020 2 623 68 68 ILE HG13 H 1.033 0.020 2 624 68 68 ILE HG2 H 0.852 0.020 1 625 68 68 ILE HD1 H 0.734 0.020 1 626 68 68 ILE CA C 61.056 0.400 1 627 68 68 ILE CB C 39.139 0.400 1 628 68 68 ILE CG1 C 27.854 0.400 1 629 68 68 ILE CG2 C 18.437 0.400 1 630 68 68 ILE CD1 C 13.754 0.400 1 631 68 68 ILE N N 121.496 0.400 1 632 69 69 TYR H H 8.802 0.020 1 633 69 69 TYR HA H 5.336 0.020 1 634 69 69 TYR HB2 H 1.532 0.020 2 635 69 69 TYR HB3 H 2.275 0.020 2 636 69 69 TYR HD1 H 6.378 0.020 1 637 69 69 TYR HD2 H 6.378 0.020 1 638 69 69 TYR CA C 56.487 0.400 1 639 69 69 TYR CB C 42.561 0.400 1 640 69 69 TYR CD1 C 132.670 0.400 1 641 69 69 TYR N N 125.082 0.400 1 642 70 70 LYS H H 8.738 0.020 1 643 70 70 LYS HA H 5.316 0.020 1 644 70 70 LYS HB2 H 0.478 0.020 2 645 70 70 LYS HB3 H 0.681 0.020 2 646 70 70 LYS HG2 H 0.982 0.020 1 647 70 70 LYS HG3 H 0.982 0.020 1 648 70 70 LYS HD2 H 0.541 0.020 2 649 70 70 LYS HD3 H 0.774 0.020 2 650 70 70 LYS HE2 H 1.379 0.020 2 651 70 70 LYS HE3 H 1.023 0.020 2 652 70 70 LYS CA C 53.759 0.400 1 653 70 70 LYS CB C 35.549 0.400 1 654 70 70 LYS CG C 25.413 0.400 1 655 70 70 LYS CD C 28.396 0.400 1 656 70 70 LYS CE C 41.027 0.400 1 657 70 70 LYS N N 119.070 0.400 1 658 71 71 VAL H H 9.089 0.020 1 659 71 71 VAL HA H 4.826 0.020 1 660 71 71 VAL HB H 1.971 0.020 1 661 71 71 VAL HG1 H 0.726 0.020 2 662 71 71 VAL HG2 H 1.049 0.020 2 663 71 71 VAL CA C 61.357 0.400 1 664 71 71 VAL CB C 33.316 0.400 1 665 71 71 VAL CG1 C 21.360 0.400 1 666 71 71 VAL CG2 C 21.769 0.400 1 667 71 71 VAL N N 126.394 0.400 1 668 72 72 GLU H H 9.590 0.020 1 669 72 72 GLU HA H 5.309 0.020 1 670 72 72 GLU HB2 H 2.000 0.020 2 671 72 72 GLU HB3 H 2.259 0.020 2 672 72 72 GLU HG2 H 2.253 0.020 2 673 72 72 GLU HG3 H 2.163 0.020 2 674 72 72 GLU CA C 54.397 0.400 1 675 72 72 GLU CB C 34.226 0.400 1 676 72 72 GLU CG C 36.846 0.400 1 677 72 72 GLU N N 126.877 0.400 1 678 73 73 ILE H H 9.001 0.020 1 679 73 73 ILE HA H 4.901 0.020 1 680 73 73 ILE HB H 1.643 0.020 1 681 73 73 ILE HG12 H 1.375 0.020 2 682 73 73 ILE HG13 H 1.026 0.020 2 683 73 73 ILE HG2 H 0.623 0.020 1 684 73 73 ILE HD1 H 0.517 0.020 1 685 73 73 ILE CA C 59.450 0.400 1 686 73 73 ILE CB C 40.241 0.400 1 687 73 73 ILE CG1 C 27.252 0.400 1 688 73 73 ILE CG2 C 17.998 0.400 1 689 73 73 ILE CD1 C 13.483 0.400 1 690 73 73 ILE N N 121.544 0.400 1 691 74 74 ASP H H 8.471 0.020 1 692 74 74 ASP HA H 5.152 0.020 1 693 74 74 ASP HB2 H 3.182 0.020 2 694 74 74 ASP HB3 H 2.839 0.020 2 695 74 74 ASP CA C 53.193 0.400 1 696 74 74 ASP CB C 40.977 0.400 1 697 74 74 ASP N N 125.292 0.400 1 698 75 75 THR H H 8.317 0.020 1 699 75 75 THR HA H 4.139 0.020 1 700 75 75 THR HB H 4.540 0.020 1 701 75 75 THR HG2 H 1.181 0.020 1 702 75 75 THR CA C 63.134 0.400 1 703 75 75 THR CB C 67.831 0.400 1 704 75 75 THR CG2 C 23.892 0.400 1 705 75 75 THR N N 116.795 0.400 1 706 76 76 LYS H H 8.355 0.020 1 707 76 76 LYS HA H 4.114 0.020 1 708 76 76 LYS HB2 H 2.087 0.020 1 709 76 76 LYS HB3 H 2.087 0.020 1 710 76 76 LYS HG2 H 1.569 0.020 2 711 76 76 LYS HG3 H 1.475 0.020 2 712 76 76 LYS HD2 H 1.792 0.020 1 713 76 76 LYS HD3 H 1.792 0.020 1 714 76 76 LYS HE2 H 3.040 0.020 1 715 76 76 LYS HE3 H 3.040 0.020 1 716 76 76 LYS CA C 61.157 0.400 1 717 76 76 LYS CB C 32.660 0.400 1 718 76 76 LYS CG C 25.036 0.400 1 719 76 76 LYS CD C 29.506 0.400 1 720 76 76 LYS CE C 41.982 0.400 1 721 76 76 LYS N N 123.971 0.400 1 722 77 77 SER H H 8.633 0.020 1 723 77 77 SER HA H 4.177 0.020 1 724 77 77 SER HB2 H 3.898 0.020 1 725 77 77 SER HB3 H 3.898 0.020 1 726 77 77 SER CA C 61.853 0.400 1 727 77 77 SER CB C 62.392 0.400 1 728 77 77 SER N N 113.535 0.400 1 729 78 78 TYR H H 7.321 0.020 1 730 78 78 TYR HA H 4.084 0.020 1 731 78 78 TYR HB2 H 2.383 0.020 2 732 78 78 TYR HB3 H 2.846 0.020 2 733 78 78 TYR HD1 H 5.802 0.020 1 734 78 78 TYR HD2 H 5.802 0.020 1 735 78 78 TYR HE1 H 5.802 0.020 1 736 78 78 TYR HE2 H 5.802 0.020 1 737 78 78 TYR CA C 61.048 0.400 1 738 78 78 TYR CB C 38.121 0.400 1 739 78 78 TYR N N 122.963 0.400 1 740 79 79 TRP H H 7.862 0.020 1 741 79 79 TRP HA H 4.407 0.020 1 742 79 79 TRP HB2 H 2.927 0.020 2 743 79 79 TRP HB3 H 3.444 0.020 2 744 79 79 TRP HD1 H 7.311 0.020 1 745 79 79 TRP HE1 H 9.708 0.020 1 746 79 79 TRP HE3 H 7.425 0.020 1 747 79 79 TRP HZ2 H 7.001 0.020 1 748 79 79 TRP HZ3 H 7.162 0.020 1 749 79 79 TRP HH2 H 7.323 0.020 1 750 79 79 TRP CA C 59.092 0.400 1 751 79 79 TRP CB C 29.376 0.400 1 752 79 79 TRP CD1 C 129.158 0.400 1 753 79 79 TRP CE3 C 122.126 0.400 1 754 79 79 TRP CZ2 C 113.561 0.400 1 755 79 79 TRP CZ3 C 122.451 0.400 1 756 79 79 TRP CH2 C 125.296 0.400 1 757 79 79 TRP N N 116.750 0.400 1 758 79 79 TRP NE1 N 125.554 0.400 1 759 80 80 LYS H H 8.471 0.020 1 760 80 80 LYS HA H 4.225 0.020 1 761 80 80 LYS HB2 H 2.044 0.020 2 762 80 80 LYS HB3 H 1.872 0.020 2 763 80 80 LYS HG2 H 1.590 0.020 2 764 80 80 LYS HG3 H 1.536 0.020 2 765 80 80 LYS HD2 H 1.730 0.020 1 766 80 80 LYS HD3 H 1.730 0.020 1 767 80 80 LYS HE2 H 3.004 0.020 1 768 80 80 LYS HE3 H 3.004 0.020 1 769 80 80 LYS CA C 59.591 0.400 1 770 80 80 LYS CB C 31.975 0.400 1 771 80 80 LYS CG C 25.102 0.400 1 772 80 80 LYS CD C 29.219 0.400 1 773 80 80 LYS CE C 42.085 0.400 1 774 80 80 LYS N N 119.582 0.400 1 775 81 81 ALA H H 7.403 0.020 1 776 81 81 ALA HA H 4.188 0.020 1 777 81 81 ALA HB H 1.461 0.020 1 778 81 81 ALA CA C 54.497 0.400 1 779 81 81 ALA CB C 17.956 0.400 1 780 81 81 ALA N N 121.444 0.400 1 781 82 82 LEU H H 7.249 0.020 1 782 82 82 LEU HA H 4.373 0.020 1 783 82 82 LEU HB2 H 1.811 0.020 2 784 82 82 LEU HB3 H 1.782 0.020 2 785 82 82 LEU HG H 1.402 0.020 1 786 82 82 LEU HD1 H 0.743 0.020 2 787 82 82 LEU HD2 H 0.511 0.020 2 788 82 82 LEU CA C 54.564 0.400 1 789 82 82 LEU CB C 42.998 0.400 1 790 82 82 LEU CG C 27.047 0.400 1 791 82 82 LEU CD1 C 22.724 0.400 1 792 82 82 LEU CD2 C 25.427 0.400 1 793 82 82 LEU N N 117.234 0.400 1 794 83 83 GLY H H 7.974 0.020 1 795 83 83 GLY HA2 H 3.839 0.020 2 796 83 83 GLY HA3 H 4.115 0.020 2 797 83 83 GLY CA C 45.908 0.400 1 798 83 83 GLY N N 107.999 0.400 1 799 84 84 ILE H H 7.850 0.020 1 800 84 84 ILE HA H 4.212 0.020 1 801 84 84 ILE HB H 1.796 0.020 1 802 84 84 ILE HG12 H 1.486 0.020 2 803 84 84 ILE HG13 H 1.057 0.020 2 804 84 84 ILE HG2 H 0.400 0.020 1 805 84 84 ILE HD1 H 0.872 0.020 1 806 84 84 ILE CA C 59.764 0.400 1 807 84 84 ILE CB C 41.625 0.400 1 808 84 84 ILE CG1 C 27.879 0.400 1 809 84 84 ILE CG2 C 16.708 0.400 1 810 84 84 ILE CD1 C 13.528 0.400 1 811 84 84 ILE N N 121.903 0.400 1 812 85 85 SER H H 8.524 0.020 1 813 85 85 SER HA H 4.203 0.020 1 814 85 85 SER HB2 H 3.886 0.020 2 815 85 85 SER HB3 H 3.736 0.020 2 816 85 85 SER CA C 60.490 0.400 1 817 85 85 SER CB C 62.948 0.400 1 818 85 85 SER N N 122.858 0.400 1 819 86 86 PRO CA C 61.774 0.400 1 820 86 86 PRO CB C 32.561 0.400 1 821 87 87 MET H H 7.880 0.020 1 822 87 87 MET HA H 4.086 0.020 1 823 87 87 MET HB2 H 1.811 0.020 2 824 87 87 MET HB3 H 1.547 0.020 2 825 87 87 MET HG2 H 2.321 0.020 2 826 87 87 MET HG3 H 2.123 0.020 2 827 87 87 MET HE H 1.956 0.020 1 828 87 87 MET CA C 57.342 0.400 1 829 87 87 MET CB C 32.942 0.400 1 830 87 87 MET CG C 32.014 0.400 1 831 87 87 MET CE C 17.196 0.400 1 832 87 87 MET N N 119.221 0.400 1 833 88 88 HIS H H 8.106 0.020 1 834 88 88 HIS HA H 4.882 0.020 1 835 88 88 HIS HB2 H 3.252 0.020 2 836 88 88 HIS HB3 H 2.959 0.020 2 837 88 88 HIS CA C 54.855 0.400 1 838 88 88 HIS CB C 32.083 0.400 1 839 88 88 HIS N N 115.687 0.400 1 840 89 89 GLU H H 8.742 0.020 1 841 89 89 GLU CA C 57.514 0.400 1 842 89 89 GLU CB C 30.892 0.400 1 843 89 89 GLU N N 121.001 0.400 1 844 90 90 HIS H H 8.134 0.020 1 845 90 90 HIS HA H 5.432 0.020 1 846 90 90 HIS HB2 H 3.259 0.020 2 847 90 90 HIS HB3 H 3.320 0.020 2 848 90 90 HIS HD2 H 7.161 0.020 1 849 90 90 HIS CA C 55.049 0.400 1 850 90 90 HIS CB C 31.809 0.400 1 851 90 90 HIS CD2 C 119.794 0.400 1 852 90 90 HIS N N 116.870 0.400 1 853 91 91 ALA H H 8.450 0.020 1 854 91 91 ALA HA H 4.733 0.020 1 855 91 91 ALA HB H 1.307 0.020 1 856 91 91 ALA CA C 51.536 0.400 1 857 91 91 ALA CB C 21.727 0.400 1 858 91 91 ALA N N 125.156 0.400 1 859 92 92 GLU H H 8.449 0.020 1 860 92 92 GLU HA H 5.805 0.020 1 861 92 92 GLU HB2 H 2.012 0.020 2 862 92 92 GLU HB3 H 1.696 0.020 2 863 92 92 GLU HG2 H 2.133 0.020 2 864 92 92 GLU HG3 H 1.887 0.020 2 865 92 92 GLU CA C 54.527 0.400 1 866 92 92 GLU CB C 34.456 0.400 1 867 92 92 GLU CG C 35.178 0.400 1 868 92 92 GLU N N 117.886 0.400 1 869 93 93 VAL H H 8.547 0.020 1 870 93 93 VAL HA H 4.642 0.020 1 871 93 93 VAL HB H 2.105 0.020 1 872 93 93 VAL HG1 H 1.076 0.020 2 873 93 93 VAL HG2 H 0.849 0.020 2 874 93 93 VAL CA C 60.661 0.400 1 875 93 93 VAL CB C 35.063 0.400 1 876 93 93 VAL CG1 C 21.985 0.400 1 877 93 93 VAL CG2 C 20.344 0.400 1 878 93 93 VAL N N 118.383 0.400 1 879 94 94 VAL H H 8.319 0.020 1 880 94 94 VAL HA H 5.324 0.020 1 881 94 94 VAL HB H 1.945 0.020 1 882 94 94 VAL HG1 H 1.051 0.020 2 883 94 94 VAL HG2 H 0.870 0.020 2 884 94 94 VAL CA C 60.742 0.400 1 885 94 94 VAL CB C 34.295 0.400 1 886 94 94 VAL CG1 C 21.711 0.400 1 887 94 94 VAL CG2 C 21.586 0.400 1 888 94 94 VAL N N 127.591 0.400 1 889 95 95 PHE H H 9.402 0.020 1 890 95 95 PHE HA H 5.148 0.020 1 891 95 95 PHE HB2 H 3.097 0.020 1 892 95 95 PHE HB3 H 3.097 0.020 1 893 95 95 PHE HD1 H 6.785 0.020 1 894 95 95 PHE HD2 H 6.785 0.020 1 895 95 95 PHE HE1 H 6.426 0.020 1 896 95 95 PHE HE2 H 6.426 0.020 1 897 95 95 PHE HZ H 6.534 0.020 1 898 95 95 PHE CA C 55.897 0.400 1 899 95 95 PHE CB C 41.663 0.400 1 900 95 95 PHE CD2 C 132.529 0.400 1 901 95 95 PHE CE2 C 129.796 0.400 1 902 95 95 PHE CZ C 127.573 0.400 1 903 95 95 PHE N N 124.354 0.400 1 904 96 96 THR H H 8.587 0.020 1 905 96 96 THR HA H 4.668 0.020 1 906 96 96 THR HB H 4.042 0.020 1 907 96 96 THR HG2 H 1.102 0.020 1 908 96 96 THR CA C 62.001 0.400 1 909 96 96 THR CB C 69.670 0.400 1 910 96 96 THR CG2 C 21.696 0.400 1 911 96 96 THR N N 116.688 0.400 1 912 97 97 ALA H H 9.099 0.020 1 913 97 97 ALA HA H 4.868 0.020 1 914 97 97 ALA HB H 0.846 0.020 1 915 97 97 ALA CA C 50.289 0.400 1 916 97 97 ALA N N 129.726 0.400 1 917 99 99 ASP H H 8.887 0.020 1 918 99 99 ASP HA H 4.547 0.020 1 919 99 99 ASP HB2 H 2.715 0.020 2 920 99 99 ASP HB3 H 2.601 0.020 2 921 99 99 ASP CA C 54.835 0.400 1 922 99 99 ASP CB C 40.718 0.400 1 923 99 99 ASP N N 117.982 0.400 1 924 100 100 SER H H 8.568 0.020 1 925 100 100 SER HA H 4.612 0.020 1 926 100 100 SER HB2 H 3.904 0.020 1 927 100 100 SER HB3 H 3.904 0.020 1 928 100 100 SER CA C 57.692 0.400 1 929 100 100 SER CB C 63.571 0.400 1 930 100 100 SER N N 116.347 0.400 1 931 101 101 GLY H H 7.703 0.020 1 932 101 101 GLY HA2 H 4.303 0.020 2 933 101 101 GLY HA3 H 3.990 0.020 2 934 101 101 GLY CA C 44.182 0.400 1 935 101 101 GLY N N 110.610 0.400 1 936 102 102 PRO HD2 H 3.625 0.020 1 937 102 102 PRO HD3 H 3.625 0.020 1 938 102 102 PRO CD C 49.782 0.400 1 939 105 105 TYR HA H 4.965 0.020 1 940 105 105 TYR HB2 H 2.681 0.020 2 941 105 105 TYR HB3 H 2.322 0.020 2 942 105 105 TYR HD1 H 6.946 0.020 1 943 105 105 TYR HD2 H 6.946 0.020 1 944 105 105 TYR HE1 H 6.946 0.020 1 945 105 105 TYR HE2 H 6.946 0.020 1 946 105 105 TYR CA C 57.573 0.400 1 947 105 105 TYR CB C 42.120 0.400 1 948 106 106 THR H H 9.055 0.020 1 949 106 106 THR HA H 4.951 0.020 1 950 106 106 THR HB H 3.837 0.020 1 951 106 106 THR HG2 H 0.935 0.020 1 952 106 106 THR CA C 61.483 0.400 1 953 106 106 THR CB C 70.812 0.400 1 954 106 106 THR CG2 C 20.993 0.400 1 955 106 106 THR N N 120.187 0.400 1 956 107 107 ILE H H 8.950 0.020 1 957 107 107 ILE HA H 4.872 0.020 1 958 107 107 ILE HB H 1.925 0.020 1 959 107 107 ILE HG12 H 1.105 0.020 2 960 107 107 ILE HG13 H 1.226 0.020 2 961 107 107 ILE HG2 H 0.639 0.020 1 962 107 107 ILE HD1 H 0.416 0.020 1 963 107 107 ILE CA C 58.833 0.400 1 964 107 107 ILE CB C 37.542 0.400 1 965 107 107 ILE CG1 C 29.027 0.400 1 966 107 107 ILE CG2 C 18.304 0.400 1 967 107 107 ILE CD1 C 13.104 0.400 1 968 107 107 ILE N N 128.167 0.400 1 969 108 108 ALA H H 8.884 0.020 1 970 108 108 ALA HA H 5.299 0.020 1 971 108 108 ALA HB H 1.216 0.020 1 972 108 108 ALA CA C 50.015 0.400 1 973 108 108 ALA CB C 20.624 0.400 1 974 108 108 ALA N N 130.707 0.400 1 975 109 109 ALA H H 8.891 0.020 1 976 109 109 ALA HA H 5.442 0.020 1 977 109 109 ALA HB H 1.188 0.020 1 978 109 109 ALA CA C 49.986 0.400 1 979 109 109 ALA CB C 23.638 0.400 1 980 109 109 ALA N N 126.097 0.400 1 981 110 110 MET H H 8.786 0.020 1 982 110 110 MET HA H 5.092 0.020 1 983 110 110 MET HB2 H 2.195 0.020 2 984 110 110 MET HB3 H 1.894 0.020 2 985 110 110 MET HG2 H 2.469 0.020 2 986 110 110 MET HG3 H 2.198 0.020 2 987 110 110 MET HE H 2.002 0.020 1 988 110 110 MET CA C 53.806 0.400 1 989 110 110 MET CB C 33.092 0.400 1 990 110 110 MET CG C 32.234 0.400 1 991 110 110 MET CE C 17.086 0.400 1 992 110 110 MET N N 122.719 0.400 1 993 111 111 LEU H H 9.326 0.020 1 994 111 111 LEU HA H 4.758 0.020 1 995 111 111 LEU HB2 H 1.848 0.020 2 996 111 111 LEU HB3 H 1.630 0.020 2 997 111 111 LEU HG H 1.512 0.020 1 998 111 111 LEU HD1 H 0.560 0.020 2 999 111 111 LEU HD2 H 0.094 0.020 2 1000 111 111 LEU CA C 54.372 0.400 1 1001 111 111 LEU CB C 43.456 0.400 1 1002 111 111 LEU CG C 26.363 0.400 1 1003 111 111 LEU CD1 C 21.969 0.400 1 1004 111 111 LEU CD2 C 25.588 0.400 1 1005 111 111 LEU N N 122.593 0.400 1 1006 112 112 SER H H 8.633 0.020 1 1007 112 112 SER HA H 5.095 0.020 1 1008 112 112 SER HB2 H 3.775 0.020 2 1009 112 112 SER HB3 H 3.635 0.020 2 1010 112 112 SER CA C 54.219 0.400 1 1011 112 112 SER CB C 65.918 0.400 1 1012 112 112 SER N N 116.273 0.400 1 1013 113 113 PRO HA H 3.337 0.020 1 1014 113 113 PRO HB2 H 0.096 0.020 2 1015 113 113 PRO HB3 H 0.485 0.020 2 1016 113 113 PRO HG2 H 2.036 0.020 1 1017 113 113 PRO HG3 H 2.036 0.020 1 1018 113 113 PRO HD2 H 3.409 0.020 2 1019 113 113 PRO HD3 H 3.385 0.020 2 1020 113 113 PRO CA C 63.535 0.400 1 1021 113 113 PRO CB C 30.227 0.400 1 1022 113 113 PRO CG C 26.529 0.400 1 1023 113 113 PRO CD C 49.396 0.400 1 1024 114 114 TYR H H 7.570 0.020 1 1025 114 114 TYR HA H 4.813 0.020 1 1026 114 114 TYR HB2 H 3.345 0.020 2 1027 114 114 TYR HB3 H 2.647 0.020 2 1028 114 114 TYR HD1 H 6.977 0.020 1 1029 114 114 TYR HD2 H 6.977 0.020 1 1030 114 114 TYR HE1 H 6.739 0.020 1 1031 114 114 TYR HE2 H 6.739 0.020 1 1032 114 114 TYR CA C 56.270 0.400 1 1033 114 114 TYR CB C 39.119 0.400 1 1034 114 114 TYR CD1 C 132.733 0.400 1 1035 114 114 TYR CE1 C 118.062 0.400 1 1036 114 114 TYR N N 117.176 0.400 1 1037 115 115 SER H H 7.385 0.020 1 1038 115 115 SER HA H 4.628 0.020 1 1039 115 115 SER HB2 H 3.860 0.020 2 1040 115 115 SER HB3 H 3.817 0.020 2 1041 115 115 SER CA C 56.687 0.400 1 1042 115 115 SER CB C 64.508 0.400 1 1043 115 115 SER N N 113.072 0.400 1 1044 116 116 TYR H H 8.215 0.020 1 1045 116 116 TYR HA H 4.328 0.020 1 1046 116 116 TYR HB2 H 3.036 0.020 2 1047 116 116 TYR HB3 H 2.760 0.020 2 1048 116 116 TYR HD1 H 7.016 0.020 1 1049 116 116 TYR HD2 H 7.016 0.020 1 1050 116 116 TYR HE1 H 6.791 0.020 1 1051 116 116 TYR HE2 H 6.791 0.020 1 1052 116 116 TYR CA C 59.303 0.400 1 1053 116 116 TYR CB C 38.433 0.400 1 1054 116 116 TYR CD2 C 133.124 0.400 1 1055 116 116 TYR CE2 C 118.194 0.400 1 1056 116 116 TYR N N 120.367 0.400 1 1057 117 117 SER CA C 60.107 0.400 1 1058 117 117 SER CB C 63.394 0.400 1 1059 118 118 THR H H 8.265 0.020 1 1060 118 118 THR HA H 4.521 0.020 1 1061 118 118 THR HB H 4.154 0.020 1 1062 118 118 THR HG2 H 1.246 0.020 1 1063 118 118 THR CA C 61.850 0.400 1 1064 118 118 THR CB C 70.442 0.400 1 1065 118 118 THR CG2 C 21.643 0.400 1 1066 118 118 THR N N 117.489 0.400 1 1067 119 119 MET H H 8.537 0.020 1 1068 119 119 MET HA H 4.887 0.020 1 1069 119 119 MET HB2 H 1.894 0.020 2 1070 119 119 MET HB3 H 1.582 0.020 2 1071 119 119 MET HE H 1.684 0.020 1 1072 119 119 MET CA C 54.329 0.400 1 1073 119 119 MET CB C 35.892 0.400 1 1074 119 119 MET CE C 17.067 0.400 1 1075 119 119 MET N N 122.708 0.400 1 1076 120 120 ALA H H 8.676 0.020 1 1077 120 120 ALA HA H 4.730 0.020 1 1078 120 120 ALA HB H 1.354 0.020 1 1079 120 120 ALA CA C 51.062 0.400 1 1080 120 120 ALA CB C 22.084 0.400 1 1081 120 120 ALA N N 125.367 0.400 1 1082 121 121 VAL H H 8.554 0.020 1 1083 121 121 VAL HA H 4.402 0.020 1 1084 121 121 VAL HB H 1.930 0.020 1 1085 121 121 VAL HG1 H 0.502 0.020 2 1086 121 121 VAL HG2 H 0.608 0.020 2 1087 121 121 VAL CA C 61.836 0.400 1 1088 121 121 VAL CB C 32.487 0.400 1 1089 121 121 VAL CG1 C 20.705 0.400 1 1090 121 121 VAL CG2 C 21.010 0.400 1 1091 121 121 VAL N N 121.632 0.400 1 1092 122 122 VAL H H 9.243 0.020 1 1093 122 122 VAL HA H 4.395 0.020 1 1094 122 122 VAL HB H 2.014 0.020 1 1095 122 122 VAL HG1 H 0.864 0.020 2 1096 122 122 VAL HG2 H 0.842 0.020 2 1097 122 122 VAL CA C 61.364 0.400 1 1098 122 122 VAL CB C 34.228 0.400 1 1099 122 122 VAL CG1 C 21.126 0.400 1 1100 122 122 VAL CG2 C 20.637 0.400 1 1101 122 122 VAL N N 129.745 0.400 1 1102 123 123 THR HB H 3.915 0.020 1 1103 123 123 THR HG2 H 0.956 0.020 1 1104 123 123 THR CB C 70.033 0.400 1 1105 123 123 THR CG2 C 21.599 0.400 1 1106 124 124 ASN HA H 4.932 0.020 1 1107 124 124 ASN HB2 H 2.732 0.020 2 1108 124 124 ASN HB3 H 2.422 0.020 2 1109 124 124 ASN HD21 H 7.435 0.020 2 1110 124 124 ASN HD22 H 6.780 0.020 2 1111 124 124 ASN CA C 51.607 0.400 1 1112 124 124 ASN CB C 39.710 0.400 1 1113 124 124 ASN ND2 N 112.657 0.400 1 1114 125 125 PRO HA H 4.416 0.020 1 1115 125 125 PRO HB2 H 2.280 0.020 2 1116 125 125 PRO HB3 H 1.943 0.020 2 1117 125 125 PRO HD2 H 3.730 0.020 2 1118 125 125 PRO HD3 H 3.632 0.020 2 1119 125 125 PRO CA C 63.095 0.400 1 1120 125 125 PRO CB C 32.158 0.400 1 1121 125 125 PRO CD C 50.646 0.400 1 1122 126 126 LYS H H 8.365 0.020 1 1123 126 126 LYS HA H 4.143 0.020 1 1124 126 126 LYS HB2 H 1.813 0.020 2 1125 126 126 LYS HB3 H 1.667 0.020 2 1126 126 126 LYS HG2 H 1.394 0.020 1 1127 126 126 LYS HG3 H 1.394 0.020 1 1128 126 126 LYS HD2 H 1.668 0.020 1 1129 126 126 LYS HD3 H 1.668 0.020 1 1130 126 126 LYS HE2 H 2.975 0.020 1 1131 126 126 LYS HE3 H 2.975 0.020 1 1132 126 126 LYS CA C 57.056 0.400 1 1133 126 126 LYS CB C 32.976 0.400 1 1134 126 126 LYS CG C 25.073 0.400 1 1135 126 126 LYS CD C 29.248 0.400 1 1136 126 126 LYS CE C 42.143 0.400 1 1137 126 126 LYS N N 121.712 0.400 1 1138 127 127 GLU H H 7.928 0.020 1 1139 127 127 GLU HA H 4.098 0.020 1 1140 127 127 GLU HB2 H 2.019 0.020 2 1141 127 127 GLU HB3 H 1.862 0.020 2 1142 127 127 GLU HG2 H 2.154 0.020 1 1143 127 127 GLU HG3 H 2.154 0.020 1 1144 127 127 GLU CA C 57.921 0.400 1 1145 127 127 GLU CB C 31.264 0.400 1 1146 127 127 GLU CG C 36.593 0.400 1 1147 127 127 GLU N N 127.099 0.400 1 stop_ save_