data_25986 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the F87M/L110M variant of transthyretin in the monomeric state ; _BMRB_accession_number 25986 _BMRB_flat_file_name bmr25986.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" 576 "13C chemical shifts" 308 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-03-04 update BMRB 'update entry citation' 2017-02-16 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25987 'Solution structure of the T119M variant of transthyretin in its 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 ; Mechanistic basis for the recognition of a misfolded protein by the molecular chaperone Hsp90 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28218749 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Oroz Javier . . 2 Kim 'Jin Hae' H. . 3 Chang Bliss J. . 4 Zweckstetter Markus . . stop_ _Journal_abbreviation 'Nat. Struct. Mol. Biol.' _Journal_name_full 'Nature structural & molecular biology' _Journal_volume 24 _Journal_issue 4 _Journal_ISSN 1545-9985 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 407 _Page_last 413 _Year 2017 _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 transthyretin $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_M-TTR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common M-TTR _Molecular_mass 13779.540 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 127 _Mol_residue_sequence ; GPTGTGESKCPLMVKVLDAV RGSPAINVAVHVFRKAADDT WEPFASGKTSESGELHGLTT EEEFVEGIYKVEIDTKSYWK ALGISPMHEHAEVVFTANDS GPRRYTIAAMLSPYSYSTTA 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 THR 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 $M-TTR Human 9606 Eukaryota Metazoa Homo sapiens 'Double mutations (F87M/L110M) are introduced into the wild-type sequence.' 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 $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 $M-TTR . mM 0.3 0.7 '[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_ save_sample_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $M-TTR 0.7 mM '[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' D2O 100 % [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_700_cryo _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_D2O save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_D2O 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 500 . bar 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' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCA' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_D2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name transthyretin _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 4.156 0.020 2 2 1 1 GLY HA3 H 4.139 0.020 2 3 1 1 GLY CA C 44.572 0.400 1 4 2 2 PRO HA H 4.488 0.020 1 5 2 2 PRO HB2 H 2.279 0.020 2 6 2 2 PRO HB3 H 1.946 0.020 2 7 2 2 PRO HG2 H 2.001 0.020 2 8 2 2 PRO HG3 H 1.942 0.020 2 9 2 2 PRO HD2 H 3.623 0.020 1 10 2 2 PRO HD3 H 3.623 0.020 1 11 2 2 PRO CA C 63.218 0.400 1 12 2 2 PRO CB C 32.109 0.400 1 13 2 2 PRO CG C 27.202 0.400 1 14 2 2 PRO CD C 49.774 0.400 1 15 3 3 THR H H 8.358 0.020 1 16 3 3 THR HA H 4.355 0.020 1 17 3 3 THR HB H 4.247 0.020 1 18 3 3 THR HG2 H 1.194 0.020 1 19 3 3 THR CA C 61.854 0.400 1 20 3 3 THR CB C 69.722 0.400 1 21 3 3 THR CG2 C 21.573 0.400 1 22 3 3 THR N N 113.905 0.400 1 23 4 4 GLY H H 8.435 0.020 1 24 4 4 GLY HA2 H 4.028 0.020 1 25 4 4 GLY HA3 H 4.028 0.020 1 26 4 4 GLY CA C 45.359 0.400 1 27 4 4 GLY N N 111.151 0.400 1 28 5 5 THR H H 8.211 0.020 1 29 5 5 THR HA H 4.353 0.020 1 30 5 5 THR HB H 4.254 0.020 1 31 5 5 THR HG2 H 1.174 0.020 1 32 5 5 THR CA C 61.798 0.400 1 33 5 5 THR CB C 69.720 0.400 1 34 5 5 THR CG2 C 21.530 0.400 1 35 5 5 THR N N 112.909 0.400 1 36 6 6 GLY H H 8.509 0.020 1 37 6 6 GLY HA2 H 3.948 0.020 2 38 6 6 GLY HA3 H 3.937 0.020 2 39 6 6 GLY CA C 45.348 0.400 1 40 6 6 GLY N N 111.235 0.400 1 41 7 7 GLU H H 8.292 0.020 1 42 7 7 GLU HA H 4.280 0.020 1 43 7 7 GLU HB2 H 2.006 0.020 2 44 7 7 GLU HB3 H 1.884 0.020 2 45 7 7 GLU HG2 H 2.198 0.020 1 46 7 7 GLU HG3 H 2.198 0.020 1 47 7 7 GLU CA C 56.427 0.400 1 48 7 7 GLU CB C 30.339 0.400 1 49 7 7 GLU CG C 36.113 0.400 1 50 7 7 GLU N N 120.638 0.400 1 51 8 8 SER H H 8.438 0.020 1 52 8 8 SER HA H 4.402 0.020 1 53 8 8 SER HB2 H 3.857 0.020 1 54 8 8 SER HB3 H 3.857 0.020 1 55 8 8 SER CA C 58.433 0.400 1 56 8 8 SER CB C 63.445 0.400 1 57 8 8 SER N N 117.185 0.400 1 58 9 9 LYS H H 8.516 0.020 1 59 9 9 LYS HA H 4.349 0.020 1 60 9 9 LYS HB2 H 1.819 0.020 2 61 9 9 LYS HB3 H 1.695 0.020 2 62 9 9 LYS HG2 H 1.361 0.020 2 63 9 9 LYS HG3 H 1.418 0.020 2 64 9 9 LYS HD2 H 1.637 0.020 1 65 9 9 LYS HD3 H 1.637 0.020 1 66 9 9 LYS HE2 H 2.951 0.020 1 67 9 9 LYS HE3 H 2.951 0.020 1 68 9 9 LYS CA C 55.581 0.400 1 69 9 9 LYS CB C 32.793 0.400 1 70 9 9 LYS CG C 24.782 0.400 1 71 9 9 LYS CD C 28.885 0.400 1 72 9 9 LYS CE C 41.865 0.400 1 73 9 9 LYS N N 123.118 0.400 1 74 10 10 CYS H H 8.362 0.020 1 75 10 10 CYS HA H 4.809 0.020 1 76 10 10 CYS HB2 H 3.040 0.020 1 77 10 10 CYS HB3 H 3.040 0.020 1 78 10 10 CYS CA C 55.451 0.400 1 79 10 10 CYS CB C 27.532 0.400 1 80 10 10 CYS N N 122.163 0.400 1 81 11 11 PRO HA H 4.570 0.020 1 82 11 11 PRO HB2 H 2.444 0.020 2 83 11 11 PRO HB3 H 2.010 0.020 2 84 11 11 PRO HG2 H 1.473 0.020 1 85 11 11 PRO HG3 H 1.473 0.020 1 86 11 11 PRO HD2 H 3.801 0.020 2 87 11 11 PRO HD3 H 3.584 0.020 2 88 11 11 PRO CA C 64.189 0.400 1 89 11 11 PRO CG C 27.632 0.400 1 90 11 11 PRO CD C 50.682 0.400 1 91 12 12 LEU H H 6.969 0.020 1 92 12 12 LEU HA H 5.027 0.020 1 93 12 12 LEU HB2 H 1.045 0.020 2 94 12 12 LEU HB3 H 0.375 0.020 2 95 12 12 LEU HG H 0.984 0.020 1 96 12 12 LEU HD1 H 0.458 0.020 2 97 12 12 LEU HD2 H 0.583 0.020 2 98 12 12 LEU CA C 53.442 0.400 1 99 12 12 LEU CB C 44.915 0.400 1 100 12 12 LEU CG C 27.334 0.400 1 101 12 12 LEU CD1 C 25.412 0.400 1 102 12 12 LEU CD2 C 23.921 0.400 1 103 12 12 LEU N N 119.770 0.400 1 104 13 13 MET H H 8.542 0.020 1 105 13 13 MET HA H 4.594 0.020 1 106 13 13 MET HB2 H 1.961 0.020 1 107 13 13 MET HB3 H 1.961 0.020 1 108 13 13 MET HG2 H 2.144 0.020 2 109 13 13 MET HG3 H 2.301 0.020 2 110 13 13 MET HE H 1.789 0.020 1 111 13 13 MET CA C 54.691 0.400 1 112 13 13 MET CB C 34.896 0.400 1 113 13 13 MET CG C 32.175 0.400 1 114 13 13 MET CE C 17.367 0.400 1 115 13 13 MET N N 126.490 0.400 1 116 14 14 VAL H H 7.628 0.020 1 117 14 14 VAL HA H 5.020 0.020 1 118 14 14 VAL HB H 1.692 0.020 1 119 14 14 VAL HG1 H 0.632 0.020 1 120 14 14 VAL HG2 H 0.632 0.020 1 121 14 14 VAL CA C 60.142 0.400 1 122 14 14 VAL CB C 34.829 0.400 1 123 14 14 VAL CG1 C 20.651 0.400 1 124 14 14 VAL CG2 C 20.712 0.400 1 125 14 14 VAL N N 122.380 0.400 1 126 15 15 LYS H H 9.117 0.020 1 127 15 15 LYS HA H 5.101 0.020 1 128 15 15 LYS HB2 H 1.649 0.020 2 129 15 15 LYS HB3 H 1.483 0.020 2 130 15 15 LYS HG2 H 1.173 0.020 1 131 15 15 LYS HG3 H 1.173 0.020 1 132 15 15 LYS HD2 H 1.565 0.020 1 133 15 15 LYS HD3 H 1.565 0.020 1 134 15 15 LYS HE2 H 2.811 0.020 1 135 15 15 LYS HE3 H 2.811 0.020 1 136 15 15 LYS CA C 54.650 0.400 1 137 15 15 LYS CB C 35.800 0.400 1 138 15 15 LYS CG C 24.984 0.400 1 139 15 15 LYS CD C 29.582 0.400 1 140 15 15 LYS CE C 41.925 0.400 1 141 15 15 LYS N N 127.675 0.400 1 142 16 16 VAL H H 9.188 0.020 1 143 16 16 VAL HA H 4.851 0.020 1 144 16 16 VAL HB H 1.946 0.020 1 145 16 16 VAL HG1 H 0.629 0.020 2 146 16 16 VAL HG2 H 0.579 0.020 2 147 16 16 VAL CA C 60.812 0.400 1 148 16 16 VAL CB C 33.081 0.400 1 149 16 16 VAL CG1 C 23.402 0.400 1 150 16 16 VAL CG2 C 21.566 0.400 1 151 16 16 VAL N N 124.594 0.400 1 152 17 17 LEU H H 8.705 0.020 1 153 17 17 LEU HA H 4.677 0.020 1 154 17 17 LEU HB2 H 1.653 0.020 2 155 17 17 LEU HB3 H 1.384 0.020 2 156 17 17 LEU HG H 1.470 0.020 1 157 17 17 LEU HD1 H 0.719 0.020 2 158 17 17 LEU HD2 H 0.724 0.020 2 159 17 17 LEU CA C 53.256 0.400 1 160 17 17 LEU CB C 45.509 0.400 1 161 17 17 LEU CG C 27.393 0.400 1 162 17 17 LEU CD1 C 24.517 0.400 1 163 17 17 LEU CD2 C 24.702 0.400 1 164 17 17 LEU N N 127.211 0.400 1 165 18 18 ASP H H 8.843 0.020 1 166 18 18 ASP HA H 4.608 0.020 1 167 18 18 ASP HB2 H 2.964 0.020 2 168 18 18 ASP HB3 H 2.344 0.020 2 169 18 18 ASP CA C 53.408 0.400 1 170 18 18 ASP CB C 41.702 0.400 1 171 18 18 ASP N N 122.214 0.400 1 172 19 19 ALA H H 9.349 0.020 1 173 19 19 ALA HA H 4.177 0.020 1 174 19 19 ALA HB H 1.392 0.020 1 175 19 19 ALA CA C 54.139 0.400 1 176 19 19 ALA CB C 19.686 0.400 1 177 19 19 ALA N N 128.007 0.400 1 178 20 20 VAL H H 8.820 0.020 1 179 20 20 VAL HA H 3.902 0.020 1 180 20 20 VAL HB H 2.545 0.020 1 181 20 20 VAL HG1 H 1.028 0.020 2 182 20 20 VAL HG2 H 1.115 0.020 2 183 20 20 VAL CA C 65.139 0.400 1 184 20 20 VAL CB C 31.854 0.400 1 185 20 20 VAL CG1 C 21.259 0.400 1 186 20 20 VAL CG2 C 22.683 0.400 1 187 20 20 VAL N N 119.096 0.400 1 188 21 21 ARG H H 8.364 0.020 1 189 21 21 ARG HA H 4.275 0.020 1 190 21 21 ARG HB2 H 1.573 0.020 2 191 21 21 ARG HB3 H 1.928 0.020 2 192 21 21 ARG HG2 H 1.658 0.020 2 193 21 21 ARG HG3 H 1.796 0.020 2 194 21 21 ARG HD2 H 3.204 0.020 1 195 21 21 ARG HD3 H 3.204 0.020 1 196 21 21 ARG CA C 56.462 0.400 1 197 21 21 ARG CB C 31.692 0.400 1 198 21 21 ARG CG C 27.973 0.400 1 199 21 21 ARG CD C 43.257 0.400 1 200 21 21 ARG N N 117.716 0.400 1 201 22 22 GLY H H 8.280 0.020 1 202 22 22 GLY HA2 H 3.819 0.020 2 203 22 22 GLY HA3 H 3.956 0.020 2 204 22 22 GLY CA C 46.366 0.400 1 205 22 22 GLY N N 109.360 0.400 1 206 23 23 SER H H 7.473 0.020 1 207 23 23 SER HA H 4.953 0.020 1 208 23 23 SER HB2 H 3.899 0.020 2 209 23 23 SER HB3 H 3.694 0.020 2 210 23 23 SER CA C 55.468 0.400 1 211 23 23 SER CB C 64.484 0.400 1 212 23 23 SER N N 112.778 0.400 1 213 24 24 PRO HA H 4.335 0.020 1 214 24 24 PRO HB2 H 1.538 0.020 2 215 24 24 PRO HB3 H 1.876 0.020 2 216 24 24 PRO HG2 H 2.087 0.020 2 217 24 24 PRO HG3 H 1.861 0.020 2 218 24 24 PRO HD2 H 3.701 0.020 2 219 24 24 PRO HD3 H 3.819 0.020 2 220 24 24 PRO CA C 63.466 0.400 1 221 24 24 PRO CB C 32.116 0.400 1 222 24 24 PRO CG C 27.883 0.400 1 223 24 24 PRO CD C 50.692 0.400 1 224 25 25 ALA H H 8.147 0.020 1 225 25 25 ALA HA H 4.469 0.020 1 226 25 25 ALA HB H 0.370 0.020 1 227 25 25 ALA CA C 50.528 0.400 1 228 25 25 ALA CB C 18.740 0.400 1 229 25 25 ALA N N 127.044 0.400 1 230 26 26 ILE H H 8.225 0.020 1 231 26 26 ILE HA H 3.780 0.020 1 232 26 26 ILE HB H 1.618 0.020 1 233 26 26 ILE HG12 H 1.418 0.020 2 234 26 26 ILE HG13 H 1.080 0.020 2 235 26 26 ILE HG2 H 0.785 0.020 1 236 26 26 ILE HD1 H 0.888 0.020 1 237 26 26 ILE CA C 61.821 0.400 1 238 26 26 ILE CB C 39.422 0.400 1 239 26 26 ILE CG1 C 26.779 0.400 1 240 26 26 ILE CG2 C 17.116 0.400 1 241 26 26 ILE CD1 C 13.909 0.400 1 242 26 26 ILE N N 126.820 0.400 1 243 27 27 ASN H H 7.812 0.020 1 244 27 27 ASN HA H 4.317 0.020 1 245 27 27 ASN HB2 H 3.175 0.020 2 246 27 27 ASN HB3 H 2.668 0.020 2 247 27 27 ASN HD21 H 7.625 0.020 2 248 27 27 ASN HD22 H 6.878 0.020 2 249 27 27 ASN CA C 54.310 0.400 1 250 27 27 ASN CB C 37.134 0.400 1 251 27 27 ASN N N 122.884 0.400 1 252 27 27 ASN ND2 N 112.505 0.400 1 253 28 28 VAL H H 8.349 0.020 1 254 28 28 VAL HA H 3.961 0.020 1 255 28 28 VAL HB H 1.664 0.020 1 256 28 28 VAL HG1 H 0.560 0.020 2 257 28 28 VAL HG2 H 0.232 0.020 2 258 28 28 VAL CA C 61.816 0.400 1 259 28 28 VAL CB C 31.789 0.400 1 260 28 28 VAL CG1 C 22.397 0.400 1 261 28 28 VAL CG2 C 23.447 0.400 1 262 28 28 VAL N N 119.504 0.400 1 263 29 29 ALA H H 9.035 0.020 1 264 29 29 ALA HA H 4.521 0.020 1 265 29 29 ALA HB H 1.509 0.020 1 266 29 29 ALA CA C 52.497 0.400 1 267 29 29 ALA CB C 19.770 0.400 1 268 29 29 ALA N N 130.239 0.400 1 269 30 30 VAL H H 8.476 0.020 1 270 30 30 VAL HA H 4.591 0.020 1 271 30 30 VAL HB H 1.493 0.020 1 272 30 30 VAL HG1 H 0.596 0.020 2 273 30 30 VAL HG2 H 0.635 0.020 2 274 30 30 VAL CA C 60.378 0.400 1 275 30 30 VAL CB C 34.611 0.400 1 276 30 30 VAL CG1 C 21.466 0.400 1 277 30 30 VAL CG2 C 20.758 0.400 1 278 30 30 VAL N N 122.226 0.400 1 279 31 31 HIS H H 9.102 0.020 1 280 31 31 HIS HA H 4.898 0.020 1 281 31 31 HIS HB2 H 3.073 0.020 2 282 31 31 HIS HB3 H 2.947 0.020 2 283 31 31 HIS CA C 54.928 0.400 1 284 31 31 HIS N N 124.001 0.400 1 285 32 32 VAL H H 9.329 0.020 1 286 32 32 VAL HA H 5.486 0.020 1 287 32 32 VAL HB H 2.208 0.020 1 288 32 32 VAL HG1 H 1.231 0.020 2 289 32 32 VAL HG2 H 0.845 0.020 2 290 32 32 VAL CA C 59.908 0.400 1 291 32 32 VAL CB C 33.008 0.400 1 292 32 32 VAL CG1 C 22.324 0.400 1 293 32 32 VAL CG2 C 21.959 0.400 1 294 32 32 VAL N N 121.769 0.400 1 295 33 33 PHE H H 10.055 0.020 1 296 33 33 PHE HA H 5.483 0.020 1 297 33 33 PHE HB2 H 2.645 0.020 2 298 33 33 PHE HB3 H 3.198 0.020 2 299 33 33 PHE HD1 H 6.822 0.020 1 300 33 33 PHE HD2 H 6.822 0.020 1 301 33 33 PHE HE1 H 7.219 0.020 1 302 33 33 PHE HE2 H 7.219 0.020 1 303 33 33 PHE CA C 56.298 0.400 1 304 33 33 PHE CB C 44.546 0.400 1 305 33 33 PHE N N 128.713 0.400 1 306 34 34 ARG H H 9.604 0.020 1 307 34 34 ARG HA H 4.989 0.020 1 308 34 34 ARG HB2 H 1.033 0.020 2 309 34 34 ARG HB3 H 1.746 0.020 2 310 34 34 ARG HG2 H 0.538 0.020 2 311 34 34 ARG HG3 H 1.211 0.020 2 312 34 34 ARG HD2 H 2.765 0.020 2 313 34 34 ARG HD3 H 2.899 0.020 2 314 34 34 ARG HH11 H 6.924 0.020 1 315 34 34 ARG HH12 H 6.924 0.020 1 316 34 34 ARG CA C 54.128 0.400 1 317 34 34 ARG CB C 34.131 0.400 1 318 34 34 ARG CG C 27.054 0.400 1 319 34 34 ARG CD C 43.069 0.400 1 320 34 34 ARG N N 122.500 0.400 1 321 35 35 LYS H H 8.791 0.020 1 322 35 35 LYS HA H 3.757 0.020 1 323 35 35 LYS HB2 H 0.792 0.020 2 324 35 35 LYS HB3 H 1.339 0.020 2 325 35 35 LYS HG2 H 0.021 0.020 1 326 35 35 LYS HG3 H 0.021 0.020 1 327 35 35 LYS HD2 H 0.921 0.020 1 328 35 35 LYS HD3 H 0.921 0.020 1 329 35 35 LYS HE2 H 2.186 0.020 1 330 35 35 LYS HE3 H 2.186 0.020 1 331 35 35 LYS CA C 57.218 0.400 1 332 35 35 LYS CB C 31.923 0.400 1 333 35 35 LYS CG C 24.024 0.400 1 334 35 35 LYS CD C 28.384 0.400 1 335 35 35 LYS CE C 41.086 0.400 1 336 35 35 LYS N N 130.218 0.400 1 337 36 36 ALA H H 8.934 0.020 1 338 36 36 ALA HA H 4.460 0.020 1 339 36 36 ALA HB H 1.435 0.020 1 340 36 36 ALA CA C 50.886 0.400 1 341 36 36 ALA CB C 20.611 0.400 1 342 36 36 ALA N N 131.407 0.400 1 343 37 37 ALA H H 8.562 0.020 1 344 37 37 ALA HA H 4.013 0.020 1 345 37 37 ALA HB H 1.366 0.020 1 346 37 37 ALA CA C 54.294 0.400 1 347 37 37 ALA CB C 18.312 0.400 1 348 37 37 ALA N N 122.694 0.400 1 349 38 38 ASP H H 7.781 0.020 1 350 38 38 ASP HA H 4.390 0.020 1 351 38 38 ASP HB2 H 2.920 0.020 2 352 38 38 ASP HB3 H 2.459 0.020 2 353 38 38 ASP CA C 52.964 0.400 1 354 38 38 ASP CB C 39.431 0.400 1 355 38 38 ASP N N 115.615 0.400 1 356 39 39 ASP H H 8.004 0.020 1 357 39 39 ASP HA H 3.886 0.020 1 358 39 39 ASP HB2 H 2.749 0.020 1 359 39 39 ASP HB3 H 2.749 0.020 1 360 39 39 ASP CA C 56.058 0.400 1 361 39 39 ASP CB C 39.135 0.400 1 362 39 39 ASP N N 112.942 0.400 1 363 40 40 THR H H 7.364 0.020 1 364 40 40 THR HA H 4.165 0.020 1 365 40 40 THR HB H 4.100 0.020 1 366 40 40 THR HG2 H 1.063 0.020 1 367 40 40 THR CA C 61.447 0.400 1 368 40 40 THR CB C 70.785 0.400 1 369 40 40 THR CG2 C 21.478 0.400 1 370 40 40 THR N N 110.773 0.400 1 371 41 41 TRP H H 8.522 0.020 1 372 41 41 TRP HA H 4.829 0.020 1 373 41 41 TRP HB2 H 2.825 0.020 2 374 41 41 TRP HB3 H 2.696 0.020 2 375 41 41 TRP HD1 H 7.094 0.020 1 376 41 41 TRP HE1 H 9.963 0.020 1 377 41 41 TRP HZ2 H 7.428 0.020 1 378 41 41 TRP HH2 H 6.903 0.020 1 379 41 41 TRP CA C 55.480 0.400 1 380 41 41 TRP CB C 30.215 0.400 1 381 41 41 TRP N N 120.032 0.400 1 382 41 41 TRP NE1 N 128.504 0.400 1 383 42 42 GLU H H 9.297 0.020 1 384 42 42 GLU HA H 5.152 0.020 1 385 42 42 GLU HB2 H 2.257 0.020 2 386 42 42 GLU HB3 H 2.143 0.020 2 387 42 42 GLU HG2 H 2.372 0.020 1 388 42 42 GLU HG3 H 2.372 0.020 1 389 42 42 GLU CA C 53.138 0.400 1 390 42 42 GLU CB C 31.605 0.400 1 391 42 42 GLU CG C 36.064 0.400 1 392 42 42 GLU N N 126.770 0.400 1 393 43 43 PRO HA H 4.127 0.020 1 394 43 43 PRO HB2 H 2.298 0.020 2 395 43 43 PRO HB3 H 1.958 0.020 2 396 43 43 PRO HG2 H 2.300 0.020 2 397 43 43 PRO HG3 H 2.150 0.020 2 398 43 43 PRO HD2 H 3.920 0.020 2 399 43 43 PRO HD3 H 4.254 0.020 2 400 43 43 PRO CA C 64.892 0.400 1 401 43 43 PRO CB C 31.965 0.400 1 402 43 43 PRO CG C 28.025 0.400 1 403 43 43 PRO CD C 51.267 0.400 1 404 44 44 PHE H H 8.899 0.020 1 405 44 44 PHE HA H 4.824 0.020 1 406 44 44 PHE HB2 H 2.572 0.020 2 407 44 44 PHE HB3 H 3.171 0.020 2 408 44 44 PHE HD1 H 7.227 0.020 1 409 44 44 PHE HD2 H 7.227 0.020 1 410 44 44 PHE HE1 H 7.227 0.020 1 411 44 44 PHE HE2 H 7.227 0.020 1 412 44 44 PHE HZ H 7.227 0.020 1 413 44 44 PHE CA C 59.091 0.400 1 414 44 44 PHE CB C 42.598 0.400 1 415 44 44 PHE N N 124.860 0.400 1 416 45 45 ALA H H 7.915 0.020 1 417 45 45 ALA HA H 4.521 0.020 1 418 45 45 ALA HB H 1.184 0.020 1 419 45 45 ALA CA C 52.348 0.400 1 420 45 45 ALA CB C 23.243 0.400 1 421 45 45 ALA N N 118.849 0.400 1 422 46 46 SER H H 8.695 0.020 1 423 46 46 SER HA H 5.044 0.020 1 424 46 46 SER HB2 H 3.880 0.020 2 425 46 46 SER HB3 H 3.606 0.020 2 426 46 46 SER CA C 57.632 0.400 1 427 46 46 SER CB C 66.031 0.400 1 428 46 46 SER N N 113.400 0.400 1 429 47 47 GLY H H 8.420 0.020 1 430 47 47 GLY HA2 H 4.164 0.020 2 431 47 47 GLY HA3 H 3.894 0.020 2 432 47 47 GLY CA C 45.700 0.400 1 433 47 47 GLY N N 106.478 0.400 1 434 48 48 LYS H H 8.654 0.020 1 435 48 48 LYS HA H 5.509 0.020 1 436 48 48 LYS HB2 H 1.488 0.020 1 437 48 48 LYS HB3 H 1.488 0.020 1 438 48 48 LYS HG2 H 1.160 0.020 2 439 48 48 LYS HG3 H 1.300 0.020 2 440 48 48 LYS HD2 H 1.485 0.020 2 441 48 48 LYS HD3 H 1.545 0.020 2 442 48 48 LYS HE2 H 2.892 0.020 1 443 48 48 LYS HE3 H 2.892 0.020 1 444 48 48 LYS CA C 53.726 0.400 1 445 48 48 LYS CB C 36.095 0.400 1 446 48 48 LYS CG C 24.567 0.400 1 447 48 48 LYS CD C 29.254 0.400 1 448 48 48 LYS CE C 41.987 0.400 1 449 48 48 LYS N N 120.420 0.400 1 450 49 49 THR H H 8.719 0.020 1 451 49 49 THR HA H 3.952 0.020 1 452 49 49 THR HB H 4.137 0.020 1 453 49 49 THR HG2 H 0.979 0.020 1 454 49 49 THR CA C 62.005 0.400 1 455 49 49 THR CB C 70.357 0.400 1 456 49 49 THR CG2 C 23.656 0.400 1 457 49 49 THR N N 111.703 0.400 1 458 50 50 SER H H 8.623 0.020 1 459 50 50 SER HA H 4.721 0.020 1 460 50 50 SER HB2 H 4.177 0.020 2 461 50 50 SER HB3 H 4.434 0.020 2 462 50 50 SER CA C 57.183 0.400 1 463 50 50 SER CB C 65.508 0.400 1 464 50 50 SER N N 118.190 0.400 1 465 51 51 GLU H H 9.087 0.020 1 466 51 51 GLU HA H 4.086 0.020 1 467 51 51 GLU HB2 H 2.114 0.020 1 468 51 51 GLU HB3 H 2.114 0.020 1 469 51 51 GLU HG2 H 2.376 0.020 1 470 51 51 GLU HG3 H 2.376 0.020 1 471 51 51 GLU CA C 59.201 0.400 1 472 51 51 GLU CB C 29.111 0.400 1 473 51 51 GLU CG C 36.345 0.400 1 474 51 51 GLU N N 118.670 0.400 1 475 52 52 SER H H 8.183 0.020 1 476 52 52 SER HA H 4.476 0.020 1 477 52 52 SER HB2 H 3.809 0.020 2 478 52 52 SER HB3 H 4.019 0.020 2 479 52 52 SER CA C 57.553 0.400 1 480 52 52 SER CB C 63.837 0.400 1 481 52 52 SER N N 111.608 0.400 1 482 53 53 GLY H H 8.555 0.020 1 483 53 53 GLY HA2 H 3.823 0.020 2 484 53 53 GLY HA3 H 4.149 0.020 2 485 53 53 GLY CA C 45.466 0.400 1 486 53 53 GLY N N 111.663 0.400 1 487 54 54 GLU H H 7.292 0.020 1 488 54 54 GLU HA H 5.145 0.020 1 489 54 54 GLU HB2 H 2.113 0.020 1 490 54 54 GLU HB3 H 2.113 0.020 1 491 54 54 GLU HG2 H 2.208 0.020 2 492 54 54 GLU HG3 H 1.942 0.020 2 493 54 54 GLU CA C 54.537 0.400 1 494 54 54 GLU CG C 36.357 0.400 1 495 54 54 GLU N N 115.635 0.400 1 496 55 55 LEU H H 8.718 0.020 1 497 55 55 LEU HA H 4.762 0.020 1 498 55 55 LEU HB2 H 0.983 0.020 2 499 55 55 LEU HB3 H 1.643 0.020 2 500 55 55 LEU HG H 1.312 0.020 1 501 55 55 LEU HD1 H 0.503 0.020 2 502 55 55 LEU HD2 H 0.816 0.020 2 503 55 55 LEU CA C 54.016 0.400 1 504 55 55 LEU CB C 43.968 0.400 1 505 55 55 LEU CG C 27.192 0.400 1 506 55 55 LEU CD1 C 26.962 0.400 1 507 55 55 LEU CD2 C 22.993 0.400 1 508 55 55 LEU N N 123.313 0.400 1 509 57 57 GLY H H 8.256 0.020 1 510 57 57 GLY HA2 H 4.078 0.020 2 511 57 57 GLY HA3 H 3.902 0.020 2 512 57 57 GLY CA C 46.703 0.400 1 513 57 57 GLY N N 108.255 0.400 1 514 58 58 LEU H H 8.436 0.020 1 515 58 58 LEU HA H 3.916 0.020 1 516 58 58 LEU HB2 H 1.004 0.020 2 517 58 58 LEU HB3 H 1.484 0.020 2 518 58 58 LEU HG H 1.321 0.020 1 519 58 58 LEU HD1 H 0.546 0.020 2 520 58 58 LEU HD2 H 0.523 0.020 2 521 58 58 LEU CA C 57.359 0.400 1 522 58 58 LEU CB C 43.750 0.400 1 523 58 58 LEU CG C 27.372 0.400 1 524 58 58 LEU CD1 C 23.421 0.400 1 525 58 58 LEU CD2 C 25.092 0.400 1 526 58 58 LEU N N 119.818 0.400 1 527 59 59 THR H H 7.353 0.020 1 528 59 59 THR HA H 4.656 0.020 1 529 59 59 THR HB H 3.840 0.020 1 530 59 59 THR HG2 H 0.794 0.020 1 531 59 59 THR CA C 59.330 0.400 1 532 59 59 THR N N 107.842 0.400 1 533 60 60 THR H H 8.575 0.020 1 534 60 60 THR HA H 4.896 0.020 1 535 60 60 THR HB H 4.595 0.020 1 536 60 60 THR HG2 H 1.209 0.020 1 537 60 60 THR CA C 59.315 0.400 1 538 60 60 THR CB C 72.530 0.400 1 539 60 60 THR CG2 C 21.611 0.400 1 540 60 60 THR N N 111.704 0.400 1 541 61 61 GLU H H 9.125 0.020 1 542 61 61 GLU HA H 4.070 0.020 1 543 61 61 GLU HB2 H 2.104 0.020 1 544 61 61 GLU HB3 H 2.104 0.020 1 545 61 61 GLU HG2 H 2.273 0.020 1 546 61 61 GLU HG3 H 2.273 0.020 1 547 61 61 GLU CA C 59.961 0.400 1 548 61 61 GLU CB C 29.558 0.400 1 549 61 61 GLU CG C 36.975 0.400 1 550 61 61 GLU N N 120.924 0.400 1 551 62 62 GLU H H 8.764 0.020 1 552 62 62 GLU HA H 4.023 0.020 1 553 62 62 GLU HB2 H 2.081 0.020 2 554 62 62 GLU HB3 H 1.952 0.020 2 555 62 62 GLU HG2 H 2.283 0.020 2 556 62 62 GLU HG3 H 2.382 0.020 2 557 62 62 GLU CA C 59.192 0.400 1 558 62 62 GLU CB C 29.414 0.400 1 559 62 62 GLU CG C 36.687 0.400 1 560 62 62 GLU N N 116.260 0.400 1 561 63 63 GLU H H 7.369 0.020 1 562 63 63 GLU HA H 4.309 0.020 1 563 63 63 GLU HB2 H 2.087 0.020 1 564 63 63 GLU HB3 H 2.087 0.020 1 565 63 63 GLU HG2 H 2.267 0.020 1 566 63 63 GLU HG3 H 2.267 0.020 1 567 63 63 GLU CA C 56.993 0.400 1 568 63 63 GLU CB C 30.964 0.400 1 569 63 63 GLU CG C 37.239 0.400 1 570 63 63 GLU N N 115.652 0.400 1 571 64 64 PHE H H 7.931 0.020 1 572 64 64 PHE HA H 5.066 0.020 1 573 64 64 PHE HB2 H 3.248 0.020 1 574 64 64 PHE HB3 H 3.248 0.020 1 575 64 64 PHE HD1 H 7.038 0.020 1 576 64 64 PHE HD2 H 7.038 0.020 1 577 64 64 PHE CA C 55.316 0.400 1 578 64 64 PHE CB C 37.230 0.400 1 579 64 64 PHE N N 123.372 0.400 1 580 65 65 VAL H H 7.228 0.020 1 581 65 65 VAL HA H 4.224 0.020 1 582 65 65 VAL HB H 2.357 0.020 1 583 65 65 VAL HG1 H 0.995 0.020 2 584 65 65 VAL HG2 H 0.825 0.020 2 585 65 65 VAL CA C 60.082 0.400 1 586 65 65 VAL CB C 33.193 0.400 1 587 65 65 VAL CG1 C 21.660 0.400 1 588 65 65 VAL CG2 C 17.811 0.400 1 589 65 65 VAL N N 115.916 0.400 1 590 66 66 GLU H H 8.661 0.020 1 591 66 66 GLU HA H 4.178 0.020 1 592 66 66 GLU HB2 H 1.873 0.020 2 593 66 66 GLU HB3 H 1.980 0.020 2 594 66 66 GLU HG2 H 2.096 0.020 2 595 66 66 GLU HG3 H 2.273 0.020 2 596 66 66 GLU CA C 57.081 0.400 1 597 66 66 GLU CB C 29.416 0.400 1 598 66 66 GLU CG C 36.521 0.400 1 599 66 66 GLU N N 121.241 0.400 1 600 67 67 GLY H H 8.084 0.020 1 601 67 67 GLY HA2 H 3.715 0.020 2 602 67 67 GLY HA3 H 3.845 0.020 2 603 67 67 GLY CA C 45.073 0.400 1 604 67 67 GLY N N 110.793 0.400 1 605 68 68 ILE H H 8.374 0.020 1 606 68 68 ILE HA H 4.416 0.020 1 607 68 68 ILE HB H 1.316 0.020 1 608 68 68 ILE HG12 H 1.444 0.020 2 609 68 68 ILE HG13 H 1.006 0.020 2 610 68 68 ILE HG2 H 0.829 0.020 1 611 68 68 ILE HD1 H 0.705 0.020 1 612 68 68 ILE CA C 60.827 0.400 1 613 68 68 ILE CB C 38.943 0.400 1 614 68 68 ILE CG1 C 27.644 0.400 1 615 68 68 ILE CG2 C 18.094 0.400 1 616 68 68 ILE CD1 C 13.743 0.400 1 617 68 68 ILE N N 121.208 0.400 1 618 69 69 TYR H H 8.793 0.020 1 619 69 69 TYR HA H 5.312 0.020 1 620 69 69 TYR HB2 H 1.465 0.020 2 621 69 69 TYR HB3 H 2.204 0.020 2 622 69 69 TYR HD1 H 6.329 0.020 1 623 69 69 TYR HD2 H 6.329 0.020 1 624 69 69 TYR HE1 H 6.329 0.020 1 625 69 69 TYR HE2 H 6.329 0.020 1 626 69 69 TYR CA C 56.226 0.400 1 627 69 69 TYR CB C 42.478 0.400 1 628 69 69 TYR N N 124.913 0.400 1 629 70 70 LYS H H 8.690 0.020 1 630 70 70 LYS HA H 5.212 0.020 1 631 70 70 LYS HB2 H 0.585 0.020 2 632 70 70 LYS HB3 H 0.372 0.020 2 633 70 70 LYS HD2 H 0.782 0.020 2 634 70 70 LYS HD3 H 0.504 0.020 2 635 70 70 LYS HE2 H 1.341 0.020 2 636 70 70 LYS HE3 H 0.915 0.020 2 637 70 70 LYS CA C 53.547 0.400 1 638 70 70 LYS CD C 28.171 0.400 1 639 70 70 LYS CE C 40.739 0.400 1 640 70 70 LYS N N 118.678 0.400 1 641 71 71 VAL H H 9.282 0.020 1 642 71 71 VAL HA H 4.683 0.020 1 643 71 71 VAL HB H 2.014 0.020 1 644 71 71 VAL HG1 H 0.719 0.020 2 645 71 71 VAL HG2 H 1.020 0.020 2 646 71 71 VAL CA C 61.231 0.400 1 647 71 71 VAL CB C 33.150 0.400 1 648 71 71 VAL CG1 C 21.375 0.400 1 649 71 71 VAL CG2 C 21.633 0.400 1 650 71 71 VAL N N 126.662 0.400 1 651 72 72 GLU H H 9.614 0.020 1 652 72 72 GLU HA H 5.093 0.020 1 653 72 72 GLU HB2 H 1.990 0.020 2 654 72 72 GLU HB3 H 2.224 0.020 2 655 72 72 GLU HG2 H 2.008 0.020 2 656 72 72 GLU HG3 H 2.129 0.020 2 657 72 72 GLU CA C 54.802 0.400 1 658 72 72 GLU CB C 33.299 0.400 1 659 72 72 GLU CG C 36.792 0.400 1 660 72 72 GLU N N 126.653 0.400 1 661 73 73 ILE H H 9.115 0.020 1 662 73 73 ILE HA H 4.559 0.020 1 663 73 73 ILE HB H 1.702 0.020 1 664 73 73 ILE HG12 H 1.320 0.020 2 665 73 73 ILE HG13 H 0.848 0.020 2 666 73 73 ILE HG2 H 0.578 0.020 1 667 73 73 ILE HD1 H 0.484 0.020 1 668 73 73 ILE CA C 60.040 0.400 1 669 73 73 ILE CB C 39.733 0.400 1 670 73 73 ILE CG1 C 28.182 0.400 1 671 73 73 ILE CG2 C 18.862 0.400 1 672 73 73 ILE CD1 C 13.675 0.400 1 673 73 73 ILE N N 125.137 0.400 1 674 74 74 ASP H H 8.725 0.020 1 675 74 74 ASP HA H 5.044 0.020 1 676 74 74 ASP HB2 H 3.236 0.020 2 677 74 74 ASP HB3 H 2.852 0.020 2 678 74 74 ASP CA C 53.458 0.400 1 679 74 74 ASP CB C 39.983 0.400 1 680 74 74 ASP N N 127.174 0.400 1 681 75 75 THR H H 8.270 0.020 1 682 75 75 THR HA H 4.036 0.020 1 683 75 75 THR HB H 4.439 0.020 1 684 75 75 THR HG2 H 1.141 0.020 1 685 75 75 THR CA C 63.047 0.400 1 686 75 75 THR CB C 67.587 0.400 1 687 75 75 THR CG2 C 23.860 0.400 1 688 75 75 THR N N 117.469 0.400 1 689 76 76 LYS H H 8.290 0.020 1 690 76 76 LYS HA H 4.127 0.020 1 691 76 76 LYS HB2 H 2.092 0.020 1 692 76 76 LYS HB3 H 2.092 0.020 1 693 76 76 LYS HG2 H 1.508 0.020 2 694 76 76 LYS HG3 H 1.476 0.020 2 695 76 76 LYS HD2 H 1.743 0.020 1 696 76 76 LYS HD3 H 1.743 0.020 1 697 76 76 LYS HE2 H 2.995 0.020 1 698 76 76 LYS HE3 H 2.995 0.020 1 699 76 76 LYS CA C 60.828 0.400 1 700 76 76 LYS CB C 32.473 0.400 1 701 76 76 LYS CG C 24.896 0.400 1 702 76 76 LYS CD C 29.418 0.400 1 703 76 76 LYS CE C 41.819 0.400 1 704 76 76 LYS N N 124.050 0.400 1 705 77 77 SER H H 8.532 0.020 1 706 77 77 SER HA H 4.157 0.020 1 707 77 77 SER HB2 H 3.855 0.020 1 708 77 77 SER HB3 H 3.855 0.020 1 709 77 77 SER CA C 61.497 0.400 1 710 77 77 SER CB C 62.204 0.400 1 711 77 77 SER N N 113.536 0.400 1 712 78 78 TYR H H 7.171 0.020 1 713 78 78 TYR HA H 4.012 0.020 1 714 78 78 TYR HB2 H 2.768 0.020 2 715 78 78 TYR HB3 H 2.418 0.020 2 716 78 78 TYR CA C 60.902 0.400 1 717 78 78 TYR CB C 38.148 0.400 1 718 78 78 TYR N N 122.554 0.400 1 719 79 79 TRP H H 7.907 0.020 1 720 79 79 TRP HA H 4.390 0.020 1 721 79 79 TRP HB2 H 3.365 0.020 2 722 79 79 TRP HB3 H 2.896 0.020 2 723 79 79 TRP CA C 58.847 0.400 1 724 79 79 TRP CB C 29.127 0.400 1 725 79 79 TRP N N 116.861 0.400 1 726 80 80 LYS H H 8.508 0.020 1 727 80 80 LYS HA H 4.206 0.020 1 728 80 80 LYS HB2 H 1.846 0.020 2 729 80 80 LYS HB3 H 2.009 0.020 2 730 80 80 LYS HG2 H 1.515 0.020 2 731 80 80 LYS HG3 H 1.591 0.020 2 732 80 80 LYS HD2 H 1.703 0.020 1 733 80 80 LYS HD3 H 1.703 0.020 1 734 80 80 LYS HE2 H 2.976 0.020 1 735 80 80 LYS HE3 H 2.976 0.020 1 736 80 80 LYS CA C 59.436 0.400 1 737 80 80 LYS CB C 31.840 0.400 1 738 80 80 LYS CG C 25.005 0.400 1 739 80 80 LYS CD C 28.932 0.400 1 740 80 80 LYS CE C 41.799 0.400 1 741 80 80 LYS N N 119.775 0.400 1 742 81 81 ALA H H 7.428 0.020 1 743 81 81 ALA HA H 4.172 0.020 1 744 81 81 ALA HB H 1.431 0.020 1 745 81 81 ALA CA C 54.317 0.400 1 746 81 81 ALA CB C 17.818 0.400 1 747 81 81 ALA N N 121.451 0.400 1 748 82 82 LEU H H 7.232 0.020 1 749 82 82 LEU HA H 4.347 0.020 1 750 82 82 LEU HB2 H 1.812 0.020 2 751 82 82 LEU HB3 H 1.754 0.020 2 752 82 82 LEU HG H 1.352 0.020 1 753 82 82 LEU HD1 H 0.711 0.020 2 754 82 82 LEU HD2 H 0.445 0.020 2 755 82 82 LEU CA C 54.408 0.400 1 756 82 82 LEU CB C 42.849 0.400 1 757 82 82 LEU CG C 26.870 0.400 1 758 82 82 LEU CD1 C 22.709 0.400 1 759 82 82 LEU CD2 C 25.403 0.400 1 760 82 82 LEU N N 117.341 0.400 1 761 83 83 GLY H H 7.957 0.020 1 762 83 83 GLY HA2 H 3.829 0.020 2 763 83 83 GLY HA3 H 4.100 0.020 2 764 83 83 GLY CA C 45.628 0.400 1 765 83 83 GLY N N 107.965 0.400 1 766 84 84 ILE H H 7.902 0.020 1 767 84 84 ILE HA H 4.192 0.020 1 768 84 84 ILE HB H 1.795 0.020 1 769 84 84 ILE HG12 H 1.044 0.020 2 770 84 84 ILE HG13 H 1.463 0.020 2 771 84 84 ILE HG2 H 0.403 0.020 1 772 84 84 ILE HD1 H 0.856 0.020 1 773 84 84 ILE CA C 59.457 0.400 1 774 84 84 ILE CB C 41.234 0.400 1 775 84 84 ILE CG1 C 27.731 0.400 1 776 84 84 ILE CG2 C 16.775 0.400 1 777 84 84 ILE CD1 C 13.385 0.400 1 778 84 84 ILE N N 122.041 0.400 1 779 85 85 SER H H 8.533 0.020 1 780 85 85 SER HA H 4.853 0.020 1 781 85 85 SER HB2 H 3.866 0.020 2 782 85 85 SER HB3 H 3.719 0.020 2 783 85 85 SER CA C 54.511 0.400 1 784 85 85 SER CB C 62.906 0.400 1 785 85 85 SER N N 122.558 0.400 1 786 87 87 MET H H 7.929 0.020 1 787 87 87 MET HE H 1.946 0.020 1 788 87 87 MET CE C 17.163 0.400 1 789 87 87 MET N N 118.893 0.400 1 790 90 90 HIS H H 8.598 0.020 1 791 90 90 HIS HA H 5.339 0.020 1 792 90 90 HIS HB2 H 3.291 0.020 2 793 90 90 HIS HB3 H 3.193 0.020 2 794 90 90 HIS CA C 54.925 0.400 1 795 90 90 HIS CB C 31.479 0.400 1 796 90 90 HIS N N 124.619 0.400 1 797 92 92 GLU H H 8.399 0.020 1 798 92 92 GLU HA H 5.728 0.020 1 799 92 92 GLU HB2 H 1.734 0.020 2 800 92 92 GLU HB3 H 1.943 0.020 2 801 92 92 GLU HG2 H 2.042 0.020 2 802 92 92 GLU HG3 H 1.910 0.020 2 803 92 92 GLU CA C 54.256 0.400 1 804 92 92 GLU CB C 34.060 0.400 1 805 92 92 GLU CG C 35.552 0.400 1 806 92 92 GLU N N 119.602 0.400 1 807 93 93 VAL H H 8.564 0.020 1 808 93 93 VAL HA H 4.549 0.020 1 809 93 93 VAL HB H 2.033 0.020 1 810 93 93 VAL HG1 H 0.986 0.020 2 811 93 93 VAL HG2 H 0.821 0.020 2 812 93 93 VAL CA C 60.569 0.400 1 813 93 93 VAL CB C 34.797 0.400 1 814 93 93 VAL CG1 C 21.704 0.400 1 815 93 93 VAL CG2 C 20.745 0.400 1 816 93 93 VAL N N 119.257 0.400 1 817 94 94 VAL H H 8.500 0.020 1 818 94 94 VAL HA H 5.288 0.020 1 819 94 94 VAL HB H 1.923 0.020 1 820 94 94 VAL HG1 H 1.019 0.020 2 821 94 94 VAL HG2 H 0.840 0.020 2 822 94 94 VAL CA C 60.697 0.400 1 823 94 94 VAL CB C 33.885 0.400 1 824 94 94 VAL CG1 C 21.516 0.400 1 825 94 94 VAL CG2 C 21.444 0.400 1 826 94 94 VAL N N 128.122 0.400 1 827 95 95 PHE H H 9.373 0.020 1 828 95 95 PHE HA H 5.121 0.020 1 829 95 95 PHE HB2 H 3.082 0.020 2 830 95 95 PHE HB3 H 3.014 0.020 2 831 95 95 PHE HD1 H 6.740 0.020 1 832 95 95 PHE HD2 H 6.740 0.020 1 833 95 95 PHE HE1 H 6.740 0.020 1 834 95 95 PHE HE2 H 6.740 0.020 1 835 95 95 PHE HZ H 6.740 0.020 1 836 95 95 PHE CA C 55.683 0.400 1 837 95 95 PHE CB C 41.564 0.400 1 838 95 95 PHE N N 124.591 0.400 1 839 96 96 THR H H 8.617 0.020 1 840 96 96 THR HA H 4.618 0.020 1 841 96 96 THR HB H 4.016 0.020 1 842 96 96 THR HG2 H 1.076 0.020 1 843 96 96 THR CA C 61.735 0.400 1 844 96 96 THR CB C 69.497 0.400 1 845 96 96 THR CG2 C 21.645 0.400 1 846 96 96 THR N N 116.637 0.400 1 847 97 97 ALA H H 9.113 0.020 1 848 97 97 ALA HA H 4.832 0.020 1 849 97 97 ALA HB H 0.820 0.020 1 850 97 97 ALA CA C 50.062 0.400 1 851 97 97 ALA N N 129.910 0.400 1 852 99 99 ASP H H 8.864 0.020 1 853 99 99 ASP HA H 4.523 0.020 1 854 99 99 ASP HB2 H 2.691 0.020 2 855 99 99 ASP HB3 H 2.591 0.020 2 856 99 99 ASP CA C 54.688 0.400 1 857 99 99 ASP CB C 40.784 0.400 1 858 99 99 ASP N N 118.074 0.400 1 859 100 100 SER HA H 4.579 0.020 1 860 100 100 SER HB2 H 3.878 0.020 1 861 100 100 SER HB3 H 3.878 0.020 1 862 100 100 SER CA C 57.620 0.400 1 863 100 100 SER CB C 63.292 0.400 1 864 105 105 TYR HA H 4.895 0.020 1 865 105 105 TYR HB2 H 2.614 0.020 2 866 105 105 TYR HB3 H 2.253 0.020 2 867 105 105 TYR CA C 57.341 0.400 1 868 106 106 THR H H 8.975 0.020 1 869 106 106 THR HA H 4.916 0.020 1 870 106 106 THR HB H 3.813 0.020 1 871 106 106 THR HG2 H 0.917 0.020 1 872 106 106 THR CA C 61.268 0.400 1 873 106 106 THR CB C 70.457 0.400 1 874 106 106 THR CG2 C 21.021 0.400 1 875 106 106 THR N N 119.704 0.400 1 876 107 107 ILE H H 8.977 0.020 1 877 107 107 ILE HA H 4.807 0.020 1 878 107 107 ILE HB H 1.876 0.020 1 879 107 107 ILE HG12 H 1.189 0.020 2 880 107 107 ILE HG13 H 1.045 0.020 2 881 107 107 ILE HG2 H 0.632 0.020 1 882 107 107 ILE HD1 H 0.349 0.020 1 883 107 107 ILE CA C 58.751 0.400 1 884 107 107 ILE CB C 37.797 0.400 1 885 107 107 ILE CG1 C 29.542 0.400 1 886 107 107 ILE CG2 C 18.499 0.400 1 887 107 107 ILE CD1 C 13.129 0.400 1 888 107 107 ILE N N 129.015 0.400 1 889 108 108 ALA H H 8.800 0.020 1 890 108 108 ALA HA H 5.419 0.020 1 891 108 108 ALA HB H 1.180 0.020 1 892 108 108 ALA CA C 49.712 0.400 1 893 108 108 ALA CB C 21.067 0.400 1 894 108 108 ALA N N 130.079 0.400 1 895 109 109 ALA H H 8.753 0.020 1 896 109 109 ALA HA H 5.316 0.020 1 897 109 109 ALA HB H 1.106 0.020 1 898 109 109 ALA CA C 49.931 0.400 1 899 109 109 ALA CB C 22.799 0.400 1 900 109 109 ALA N N 124.925 0.400 1 901 110 110 MET H H 8.812 0.020 1 902 110 110 MET HA H 4.997 0.020 1 903 110 110 MET HB2 H 2.171 0.020 2 904 110 110 MET HB3 H 1.871 0.020 2 905 110 110 MET HG2 H 2.467 0.020 2 906 110 110 MET HG3 H 2.445 0.020 2 907 110 110 MET HE H 1.967 0.020 1 908 110 110 MET CA C 53.621 0.400 1 909 110 110 MET CB C 32.531 0.400 1 910 110 110 MET CG C 32.196 0.400 1 911 110 110 MET CE C 17.168 0.400 1 912 110 110 MET N N 122.745 0.400 1 913 111 111 LEU H H 9.337 0.020 1 914 111 111 LEU HA H 4.711 0.020 1 915 111 111 LEU HG H 1.527 0.020 1 916 111 111 LEU HD1 H 0.076 0.020 2 917 111 111 LEU HD2 H 0.545 0.020 2 918 111 111 LEU CA C 54.522 0.400 1 919 111 111 LEU CG C 26.152 0.400 1 920 111 111 LEU CD1 C 25.023 0.400 1 921 111 111 LEU CD2 C 22.563 0.400 1 922 111 111 LEU N N 122.627 0.400 1 923 112 112 SER H H 8.286 0.020 1 924 112 112 SER HA H 4.380 0.020 1 925 112 112 SER HB2 H 3.896 0.020 1 926 112 112 SER HB3 H 3.896 0.020 1 927 112 112 SER CB C 63.333 0.400 1 928 112 112 SER N N 114.940 0.400 1 929 113 113 PRO HD2 H 3.430 0.020 2 930 113 113 PRO HD3 H 3.337 0.020 2 931 113 113 PRO CD C 49.258 0.400 1 932 114 114 TYR H H 7.580 0.020 1 933 114 114 TYR HA H 4.774 0.020 1 934 114 114 TYR HB2 H 3.289 0.020 2 935 114 114 TYR HB3 H 2.631 0.020 2 936 114 114 TYR HD1 H 6.948 0.020 1 937 114 114 TYR HD2 H 6.948 0.020 1 938 114 114 TYR HE1 H 6.729 0.020 1 939 114 114 TYR HE2 H 6.729 0.020 1 940 114 114 TYR CA C 55.969 0.400 1 941 114 114 TYR CB C 38.798 0.400 1 942 114 114 TYR N N 116.749 0.400 1 943 120 120 ALA H H 8.611 0.020 1 944 120 120 ALA HA H 4.722 0.020 1 945 120 120 ALA HB H 1.198 0.020 1 946 120 120 ALA CA C 51.197 0.400 1 947 120 120 ALA N N 125.385 0.400 1 948 121 121 VAL H H 8.553 0.020 1 949 121 121 VAL N N 120.724 0.400 1 950 125 125 PRO HA H 4.369 0.020 1 951 125 125 PRO HB2 H 2.229 0.020 2 952 125 125 PRO HB3 H 1.926 0.020 2 953 125 125 PRO HG2 H 1.978 0.020 1 954 125 125 PRO HG3 H 1.978 0.020 1 955 125 125 PRO HD2 H 3.744 0.020 2 956 125 125 PRO HD3 H 3.692 0.020 2 957 125 125 PRO CA C 63.099 0.400 1 958 125 125 PRO CB C 32.105 0.400 1 959 125 125 PRO CG C 27.304 0.400 1 960 125 125 PRO CD C 50.670 0.400 1 961 126 126 LYS H H 8.355 0.020 1 962 126 126 LYS HA H 4.155 0.020 1 963 126 126 LYS HB2 H 1.807 0.020 2 964 126 126 LYS HB3 H 1.677 0.020 2 965 126 126 LYS HG2 H 1.389 0.020 1 966 126 126 LYS HG3 H 1.389 0.020 1 967 126 126 LYS HD2 H 1.646 0.020 1 968 126 126 LYS HD3 H 1.646 0.020 1 969 126 126 LYS HE2 H 2.958 0.020 1 970 126 126 LYS HE3 H 2.958 0.020 1 971 126 126 LYS CA C 56.637 0.400 1 972 126 126 LYS CB C 32.800 0.400 1 973 126 126 LYS CG C 24.758 0.400 1 974 126 126 LYS CD C 28.993 0.400 1 975 126 126 LYS CE C 41.915 0.400 1 976 126 126 LYS N N 121.383 0.400 1 977 127 127 GLU H H 7.926 0.020 1 978 127 127 GLU HA H 4.069 0.020 1 979 127 127 GLU HB2 H 1.996 0.020 2 980 127 127 GLU HB3 H 1.838 0.020 2 981 127 127 GLU HG2 H 2.138 0.020 1 982 127 127 GLU HG3 H 2.138 0.020 1 983 127 127 GLU CA C 57.765 0.400 1 984 127 127 GLU CB C 31.031 0.400 1 985 127 127 GLU CG C 36.498 0.400 1 986 127 127 GLU N N 126.868 0.400 1 stop_ save_