data_34146 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the N-terminal Region of Dkk4 ; _BMRB_accession_number 34146 _BMRB_flat_file_name bmr34146.str _Entry_type original _Submission_date 2017-06-01 _Accession_date 2017-06-01 _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 Waters L. C. . 2 Patel S. . . 3 Barkell A. M. . 4 Muskett F. W. . 5 Robinson M. K. . 6 Holdsworth G. . . 7 Carr M. D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 450 "13C chemical shifts" 308 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-08-09 update BMRB 'update entry citation' 2018-06-20 update author 'update entry citation' 2018-06-07 original author 'original release' stop_ _Original_release_date 2017-06-15 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural and functional analysis of Dickkopf 4 (Dkk4): New insights into Dkk evolution and regulation of Wnt signaling by Dkk and Kremen proteins ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29925589 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Patel S. . . 2 Barkell A. M. . 3 Gupta D . . 4 Strong S. L. . 5 Bruton S. . . 6 Muskett F. W. . 7 Addis P. W. . 8 Renshaw P. S. . 9 Slocombe P. M. . 10 Doyle C. . . 11 Cargo A. . . 12 Taylor R. J. . 13 Prosser C. E. . 14 Henry A. J. . 15 Robinson M. K. . 16 Waters L. C . 17 Holdsworth G. . . 18 Carr M. D. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 293 _Journal_issue 31 _Journal_ISSN 1083-351X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12149 _Page_last 12166 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Dickkopf-related protein 4' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Dickkopf-related protein 4' _Molecular_mass 10931.425 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 95 _Mol_residue_sequence ; MLVLDFNNIRSSADLHGARK GSQCLSDTDCNTRKFCLQPR DEKPFCATCRGLRRRCQRDA MCCPGTLCVNDVCTTMEDAT ENLYFQSLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LEU 3 VAL 4 LEU 5 ASP 6 PHE 7 ASN 8 ASN 9 ILE 10 ARG 11 SER 12 SER 13 ALA 14 ASP 15 LEU 16 HIS 17 GLY 18 ALA 19 ARG 20 LYS 21 GLY 22 SER 23 GLN 24 CYS 25 LEU 26 SER 27 ASP 28 THR 29 ASP 30 CYS 31 ASN 32 THR 33 ARG 34 LYS 35 PHE 36 CYS 37 LEU 38 GLN 39 PRO 40 ARG 41 ASP 42 GLU 43 LYS 44 PRO 45 PHE 46 CYS 47 ALA 48 THR 49 CYS 50 ARG 51 GLY 52 LEU 53 ARG 54 ARG 55 ARG 56 CYS 57 GLN 58 ARG 59 ASP 60 ALA 61 MET 62 CYS 63 CYS 64 PRO 65 GLY 66 THR 67 LEU 68 CYS 69 VAL 70 ASN 71 ASP 72 VAL 73 CYS 74 THR 75 THR 76 MET 77 GLU 78 ASP 79 ALA 80 THR 81 GLU 82 ASN 83 LEU 84 TYR 85 PHE 86 GLN 87 SER 88 LEU 89 GLU 90 HIS 91 HIS 92 HIS 93 HIS 94 HIS 95 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens DKK4 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli 'Rosetta 2 (DE3)' Plasmid pLEICS-05 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '140 uM [U-13C; U-15N] Dkk4n, 95% H2O/5% D2ODkk4n' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 140 uM '[U-13C; U-15N]' 'Sodium Phosphate' 25 mM 'natural abundance' NaCl 100 mM 'natural abundance' 'Sodium Azide' .02 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '210 uM [U-15N] Dkk4n, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 210 uM [U-15N] 'Sodium Phosphate' 25 mM 'natural abundance' NaCl 100 mM 'natural abundance' 'Sodium Azide' .02 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '90 uM [U-15N] Dkk4n, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 90 uM [U-15N] 'Sodium Phosphate' 25 mM 'natural abundance' NaCl 100 mM 'natural abundance' 'Sodium Azide' .02 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '140 uM [U-13C; U-15N] Dkk4n, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 140 uM '[U-13C; U-15N]' 'Sodium Phosphate' 25 mM 'natural abundance' NaCl 100 mM 'natural abundance' 'Sodium Azide' .02 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details '230 uM [U-13C; U-15N] Dkk4n, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 230 uM '[U-13C; U-15N]' 'Sodium Phosphate' 25 mM 'natural abundance' NaCl 100 mM 'natural abundance' 'Sodium Azide' .02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version 'NMRFAM-Sparky 1.4' loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVIII _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVII _Field_strength 800 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AvanceIII HD' _Field_strength 950 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_TROSY-HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HNCACB' _Sample_label $sample_1 save_ save_3D_TROSY-HN(CO)CACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_TROSY-HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_2D_TROSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TROSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_4 save_ save_3D_13C/1H_HSQC-NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C/1H HSQC-NOESY' _Sample_label $sample_5 save_ save_3D_13C/1H_HSQC-NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C/1H HSQC-NOESY' _Sample_label $sample_5 save_ save_3D_15N/1H_NOESY-HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N/1H NOESY-HSQC' _Sample_label $sample_2 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' 150 . mM pH 6.5 . pH pressure 1 . atm temperature 308 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D TROSY-HNCACB' '3D TROSY-HN(CO)CACB' '3D TROSY-HNCO' '3D HBHA(CO)NH' '2D TROSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D HCCH-TOCSY' '3D 13C/1H HSQC-NOESY' '3D 15N/1H NOESY-HSQC' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_4 $sample_5 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 19 2 LEU HA H 4.356 0.020 2 2 19 2 LEU HB2 H 1.547 0.020 2 3 19 2 LEU HB3 H 1.547 0.020 2 4 19 2 LEU HG H 1.583 0.020 2 5 19 2 LEU HD1 H 0.878 0.020 2 6 19 2 LEU HD2 H 0.828 0.020 2 7 19 2 LEU C C 176.415 0.400 2 8 19 2 LEU CA C 55.106 0.400 2 9 19 2 LEU CB C 42.562 0.400 2 10 19 2 LEU CG C 27.117 0.400 2 11 19 2 LEU CD1 C 24.751 0.400 2 12 19 2 LEU CD2 C 23.730 0.400 2 13 20 3 VAL H H 8.222 0.020 2 14 20 3 VAL HA H 4.052 0.020 2 15 20 3 VAL HB H 1.984 0.020 2 16 20 3 VAL HG1 H 0.885 0.020 2 17 20 3 VAL HG2 H 0.861 0.020 2 18 20 3 VAL C C 175.709 0.400 2 19 20 3 VAL CA C 62.303 0.400 2 20 20 3 VAL CB C 32.739 0.400 2 21 20 3 VAL CG1 C 20.983 0.400 2 22 20 3 VAL CG2 C 20.963 0.400 2 23 20 3 VAL N N 123.592 0.400 2 24 21 4 LEU H H 8.198 0.020 2 25 21 4 LEU HA H 4.293 0.020 2 26 21 4 LEU HB2 H 1.366 0.020 2 27 21 4 LEU HB3 H 1.515 0.020 2 28 21 4 LEU HG H 1.540 0.020 2 29 21 4 LEU HD1 H 0.859 0.020 2 30 21 4 LEU HD2 H 0.795 0.020 2 31 21 4 LEU C C 176.494 0.400 2 32 21 4 LEU CA C 54.811 0.400 2 33 21 4 LEU CB C 42.579 0.400 2 34 21 4 LEU CG C 27.066 0.400 2 35 21 4 LEU CD1 C 24.892 0.400 2 36 21 4 LEU CD2 C 23.419 0.400 2 37 21 4 LEU N N 126.525 0.400 2 38 22 5 ASP H H 8.061 0.020 2 39 22 5 ASP HA H 4.521 0.020 2 40 22 5 ASP HB2 H 2.510 0.020 2 41 22 5 ASP HB3 H 2.614 0.020 2 42 22 5 ASP C C 176.214 0.400 2 43 22 5 ASP CA C 53.838 0.400 2 44 22 5 ASP CB C 41.415 0.400 2 45 22 5 ASP N N 121.129 0.400 2 46 23 6 PHE H H 8.108 0.020 2 47 23 6 PHE HA H 4.471 0.020 2 48 23 6 PHE HB2 H 2.996 0.020 2 49 23 6 PHE HB3 H 3.121 0.020 2 50 23 6 PHE HD1 H 7.213 0.020 2 51 23 6 PHE HD2 H 7.213 0.020 2 52 23 6 PHE HE1 H 7.321 0.020 2 53 23 6 PHE HE2 H 7.321 0.020 2 54 23 6 PHE HZ H 7.284 0.020 2 55 23 6 PHE C C 175.917 0.400 2 56 23 6 PHE CA C 58.192 0.400 2 57 23 6 PHE CB C 39.402 0.400 2 58 23 6 PHE N N 120.930 0.400 2 59 24 7 ASN H H 8.319 0.020 2 60 24 7 ASN HA H 4.590 0.020 2 61 24 7 ASN HB2 H 2.675 0.020 2 62 24 7 ASN HB3 H 2.749 0.020 2 63 24 7 ASN C C 175.002 0.400 2 64 24 7 ASN CA C 53.482 0.400 2 65 24 7 ASN CB C 38.822 0.400 2 66 24 7 ASN N N 119.036 0.400 2 67 25 8 ASN H H 8.104 0.020 2 68 25 8 ASN HA H 4.645 0.020 2 69 25 8 ASN HB2 H 2.719 0.020 2 70 25 8 ASN HB3 H 2.793 0.020 2 71 25 8 ASN C C 175.062 0.400 2 72 25 8 ASN N N 118.594 0.400 2 73 26 9 ILE H H 7.881 0.020 2 74 26 9 ILE HA H 4.106 0.020 2 75 26 9 ILE HB H 1.859 0.020 2 76 26 9 ILE HG12 H 1.148 0.020 2 77 26 9 ILE HG13 H 1.411 0.020 2 78 26 9 ILE HG2 H 0.853 0.020 2 79 26 9 ILE HD1 H 0.813 0.020 2 80 26 9 ILE C C 176.276 0.400 2 81 26 9 ILE CA C 61.358 0.400 2 82 26 9 ILE CB C 38.553 0.400 2 83 26 9 ILE CG1 C 27.402 0.400 2 84 26 9 ILE CG2 C 17.588 0.400 2 85 26 9 ILE CD1 C 12.987 0.400 2 86 26 9 ILE N N 120.603 0.400 2 87 27 10 ARG H H 8.292 0.020 2 88 27 10 ARG HA H 4.358 0.020 2 89 27 10 ARG HB2 H 1.735 0.020 2 90 27 10 ARG HB3 H 1.829 0.020 2 91 27 10 ARG HG2 H 1.591 0.020 2 92 27 10 ARG HG3 H 1.591 0.020 2 93 27 10 ARG HD2 H 3.140 0.020 2 94 27 10 ARG HD3 H 3.140 0.020 2 95 27 10 ARG CA C 55.922 0.400 2 96 27 10 ARG CB C 30.821 0.400 2 97 27 10 ARG CG C 27.226 0.400 2 98 27 10 ARG CD C 43.323 0.400 2 99 27 10 ARG N N 124.738 0.400 2 100 30 13 ALA HA H 4.228 0.020 2 101 30 13 ALA HB H 1.334 0.020 2 102 30 13 ALA C C 177.681 0.400 2 103 30 13 ALA CA C 52.755 0.400 2 104 30 13 ALA CB C 19.238 0.400 2 105 31 14 ASP H H 8.057 0.020 2 106 31 14 ASP HA H 4.545 0.020 2 107 31 14 ASP C C 176.560 0.400 2 108 31 14 ASP N N 118.720 0.400 2 109 32 15 LEU H H 7.944 0.020 2 110 32 15 LEU HA H 4.162 0.020 2 111 32 15 LEU HB2 H 1.531 0.020 2 112 32 15 LEU HB3 H 1.531 0.020 2 113 32 15 LEU HD1 H 0.858 0.020 2 114 32 15 LEU HD2 H 0.816 0.020 2 115 32 15 LEU CA C 56.660 0.400 2 116 32 15 LEU CB C 42.516 0.400 2 117 32 15 LEU N N 122.054 0.400 2 118 34 17 GLY HA2 H 3.869 0.020 2 119 34 17 GLY HA3 H 3.869 0.020 2 120 34 17 GLY C C 174.077 0.400 2 121 34 17 GLY CA C 45.406 0.400 2 122 35 18 ALA H H 8.084 0.020 2 123 35 18 ALA N N 123.677 0.400 2 124 37 20 LYS HA H 4.127 0.020 2 125 37 20 LYS HB2 H 1.512 0.020 2 126 37 20 LYS HB3 H 1.603 0.020 2 127 37 20 LYS HG2 H 1.155 0.020 2 128 37 20 LYS HG3 H 1.265 0.020 2 129 37 20 LYS HD2 H 1.469 0.020 2 130 37 20 LYS HD3 H 1.469 0.020 2 131 37 20 LYS HE2 H 2.801 0.020 2 132 37 20 LYS HE3 H 2.801 0.020 2 133 37 20 LYS CA C 56.614 0.400 2 134 37 20 LYS CB C 32.905 0.400 2 135 37 20 LYS CG C 24.827 0.400 2 136 37 20 LYS CD C 29.214 0.400 2 137 37 20 LYS CE C 42.025 0.400 2 138 38 21 GLY H H 8.073 0.020 2 139 38 21 GLY HA2 H 4.037 0.020 2 140 38 21 GLY HA3 H 4.037 0.020 2 141 38 21 GLY CA C 45.122 0.400 2 142 38 21 GLY N N 109.282 0.400 2 143 39 22 SER H H 8.291 0.020 2 144 39 22 SER HA H 4.407 0.020 2 145 39 22 SER HB2 H 3.847 0.020 2 146 39 22 SER HB3 H 3.847 0.020 2 147 39 22 SER C C 174.029 0.400 2 148 39 22 SER CA C 58.535 0.400 2 149 39 22 SER CB C 63.955 0.400 2 150 39 22 SER N N 115.838 0.400 2 151 40 23 GLN H H 8.375 0.020 2 152 40 23 GLN HA H 4.471 0.020 2 153 40 23 GLN HB2 H 2.058 0.020 2 154 40 23 GLN HB3 H 2.058 0.020 2 155 40 23 GLN HG2 H 2.374 0.020 2 156 40 23 GLN HG3 H 2.421 0.020 2 157 40 23 GLN C C 174.666 0.400 2 158 40 23 GLN CA C 56.618 0.400 2 159 40 23 GLN CB C 29.722 0.400 2 160 40 23 GLN CG C 34.153 0.400 2 161 40 23 GLN N N 121.149 0.400 2 162 41 24 CYS H H 7.214 0.020 2 163 41 24 CYS HA H 4.690 0.020 2 164 41 24 CYS HB2 H 3.124 0.020 2 165 41 24 CYS HB3 H 3.124 0.020 2 166 41 24 CYS C C 171.910 0.400 2 167 41 24 CYS CA C 53.715 0.400 2 168 41 24 CYS CB C 46.967 0.400 2 169 41 24 CYS N N 114.182 0.400 2 170 42 25 LEU H H 9.203 0.020 2 171 42 25 LEU HA H 4.495 0.020 2 172 42 25 LEU HB2 H 1.545 0.020 2 173 42 25 LEU HB3 H 1.639 0.020 2 174 42 25 LEU HG H 1.530 0.020 2 175 42 25 LEU HD1 H 0.870 0.020 2 176 42 25 LEU HD2 H 0.867 0.020 2 177 42 25 LEU C C 176.659 0.400 2 178 42 25 LEU CA C 55.305 0.400 2 179 42 25 LEU CB C 44.247 0.400 2 180 42 25 LEU CG C 27.252 0.400 2 181 42 25 LEU CD1 C 24.980 0.400 2 182 42 25 LEU CD2 C 23.624 0.400 2 183 42 25 LEU N N 119.347 0.400 2 184 43 26 SER H H 8.057 0.020 2 185 43 26 SER HA H 4.623 0.020 2 186 43 26 SER HB2 H 3.728 0.020 2 187 43 26 SER HB3 H 3.917 0.020 2 188 43 26 SER CA C 56.365 0.400 2 189 43 26 SER CB C 65.557 0.400 2 190 43 26 SER N N 113.540 0.400 2 191 44 27 ASP HA H 4.223 0.020 2 192 44 27 ASP HB2 H 2.532 0.020 2 193 44 27 ASP HB3 H 2.973 0.020 2 194 44 27 ASP C C 178.159 0.400 2 195 44 27 ASP CA C 59.139 0.400 2 196 44 27 ASP CB C 40.937 0.400 2 197 45 28 THR H H 7.703 0.020 2 198 45 28 THR HA H 4.151 0.020 2 199 45 28 THR HB H 4.308 0.020 2 200 45 28 THR HG2 H 1.240 0.020 2 201 45 28 THR C C 175.381 0.400 2 202 45 28 THR CA C 63.765 0.400 2 203 45 28 THR CB C 68.335 0.400 2 204 45 28 THR CG2 C 22.035 0.400 2 205 45 28 THR N N 108.939 0.400 2 206 46 29 ASP H H 7.549 0.020 2 207 46 29 ASP HA H 4.571 0.020 2 208 46 29 ASP HB2 H 2.869 0.020 2 209 46 29 ASP HB3 H 2.960 0.020 2 210 46 29 ASP C C 176.238 0.400 2 211 46 29 ASP CB C 42.294 0.400 2 212 46 29 ASP N N 119.513 0.400 2 213 47 30 CYS H H 7.536 0.020 2 214 47 30 CYS HA H 4.843 0.020 2 215 47 30 CYS HB2 H 2.545 0.020 2 216 47 30 CYS HB3 H 2.917 0.020 2 217 47 30 CYS C C 173.709 0.400 2 218 47 30 CYS CA C 52.508 0.400 2 219 47 30 CYS CB C 39.876 0.400 2 220 47 30 CYS N N 116.938 0.400 2 221 48 31 ASN H H 8.212 0.020 2 222 48 31 ASN HA H 4.609 0.020 2 223 48 31 ASN HB2 H 2.724 0.020 2 224 48 31 ASN HB3 H 2.927 0.020 2 225 48 31 ASN C C 173.744 0.400 2 226 48 31 ASN CA C 52.975 0.400 2 227 48 31 ASN CB C 39.499 0.400 2 228 48 31 ASN N N 118.213 0.400 2 229 49 32 THR H H 7.965 0.020 2 230 49 32 THR HA H 4.051 0.020 2 231 49 32 THR HB H 4.045 0.020 2 232 49 32 THR HG2 H 1.285 0.020 2 233 49 32 THR C C 174.367 0.400 2 234 49 32 THR CA C 64.269 0.400 2 235 49 32 THR CB C 69.120 0.400 2 236 49 32 THR CG2 C 21.931 0.400 2 237 49 32 THR N N 112.169 0.400 2 238 50 33 ARG H H 8.869 0.020 2 239 50 33 ARG HA H 3.758 0.020 2 240 50 33 ARG HB2 H 2.180 0.020 2 241 50 33 ARG HB3 H 2.369 0.020 2 242 50 33 ARG HG2 H 1.388 0.020 2 243 50 33 ARG HG3 H 1.639 0.020 2 244 50 33 ARG HD2 H 3.149 0.020 2 245 50 33 ARG HD3 H 3.322 0.020 2 246 50 33 ARG C C 174.537 0.400 2 247 50 33 ARG CA C 59.036 0.400 2 248 50 33 ARG CB C 28.211 0.400 2 249 50 33 ARG CG C 29.387 0.400 2 250 50 33 ARG CD C 43.236 0.400 2 251 50 33 ARG N N 116.405 0.400 2 252 51 34 LYS H H 8.096 0.020 2 253 51 34 LYS HA H 5.327 0.020 2 254 51 34 LYS HB2 H 1.464 0.020 2 255 51 34 LYS HB3 H 1.865 0.020 2 256 51 34 LYS HG2 H 1.083 0.020 2 257 51 34 LYS HG3 H 1.323 0.020 2 258 51 34 LYS HD2 H 1.326 0.020 2 259 51 34 LYS HD3 H 1.463 0.020 2 260 51 34 LYS HE2 H 2.865 0.020 2 261 51 34 LYS HE3 H 2.865 0.020 2 262 51 34 LYS C C 174.344 0.400 2 263 51 34 LYS CA C 55.202 0.400 2 264 51 34 LYS CB C 37.814 0.400 2 265 51 34 LYS CG C 26.272 0.400 2 266 51 34 LYS CD C 30.228 0.400 2 267 51 34 LYS CE C 42.630 0.400 2 268 51 34 LYS N N 118.916 0.400 2 269 52 35 PHE H H 8.751 0.020 2 270 52 35 PHE HA H 4.676 0.020 2 271 52 35 PHE HB2 H 2.794 0.020 2 272 52 35 PHE HB3 H 2.868 0.020 2 273 52 35 PHE HD1 H 6.781 0.020 2 274 52 35 PHE HD2 H 6.781 0.020 2 275 52 35 PHE HE1 H 7.265 0.020 2 276 52 35 PHE HE2 H 7.265 0.020 2 277 52 35 PHE HZ H 7.088 0.020 2 278 52 35 PHE C C 171.679 0.400 2 279 52 35 PHE CA C 55.541 0.400 2 280 52 35 PHE CB C 40.449 0.400 2 281 52 35 PHE N N 116.465 0.400 2 282 53 36 CYS H H 9.725 0.020 2 283 53 36 CYS HA H 4.500 0.020 2 284 53 36 CYS HB2 H 2.540 0.020 2 285 53 36 CYS HB3 H 2.671 0.020 2 286 53 36 CYS C C 172.156 0.400 2 287 53 36 CYS CA C 55.130 0.400 2 288 53 36 CYS CB C 38.828 0.400 2 289 53 36 CYS N N 121.866 0.400 2 290 54 37 LEU H H 8.482 0.020 2 291 54 37 LEU HA H 4.268 0.020 2 292 54 37 LEU HB2 H 0.708 0.020 2 293 54 37 LEU HB3 H 0.952 0.020 2 294 54 37 LEU HG H 1.165 0.020 2 295 54 37 LEU HD1 H 0.905 0.020 2 296 54 37 LEU HD2 H 0.661 0.020 2 297 54 37 LEU C C 174.899 0.400 2 298 54 37 LEU CA C 54.814 0.400 2 299 54 37 LEU CB C 42.749 0.400 2 300 54 37 LEU CG C 27.893 0.400 2 301 54 37 LEU CD1 C 23.883 0.400 2 302 54 37 LEU CD2 C 25.706 0.400 2 303 54 37 LEU N N 135.808 0.400 2 304 55 38 GLN H H 8.176 0.020 2 305 55 38 GLN HA H 4.649 0.020 2 306 55 38 GLN HB2 H 1.899 0.020 2 307 55 38 GLN HB3 H 2.007 0.020 2 308 55 38 GLN HG2 H 2.112 0.020 2 309 55 38 GLN HG3 H 2.112 0.020 2 310 55 38 GLN CA C 52.499 0.400 2 311 55 38 GLN CB C 29.056 0.400 2 312 55 38 GLN CG C 33.645 0.400 2 313 55 38 GLN N N 124.725 0.400 2 314 56 39 PRO HA H 4.536 0.020 2 315 56 39 PRO HB2 H 1.827 0.020 2 316 56 39 PRO HB3 H 2.349 0.020 2 317 56 39 PRO HG2 H 1.797 0.020 2 318 56 39 PRO HG3 H 1.942 0.020 2 319 56 39 PRO HD2 H 3.314 0.020 2 320 56 39 PRO HD3 H 3.888 0.020 2 321 56 39 PRO C C 176.665 0.400 2 322 56 39 PRO CA C 61.724 0.400 2 323 56 39 PRO CB C 32.415 0.400 2 324 56 39 PRO CG C 27.791 0.400 2 325 56 39 PRO CD C 50.810 0.400 2 326 57 40 ARG H H 8.524 0.020 2 327 57 40 ARG HA H 4.039 0.020 2 328 57 40 ARG HB2 H 1.744 0.020 2 329 57 40 ARG HB3 H 1.785 0.020 2 330 57 40 ARG HG2 H 1.596 0.020 2 331 57 40 ARG HG3 H 1.651 0.020 2 332 57 40 ARG HD2 H 3.183 0.020 2 333 57 40 ARG HD3 H 3.183 0.020 2 334 57 40 ARG C C 177.251 0.400 2 335 57 40 ARG CA C 58.122 0.400 2 336 57 40 ARG CB C 30.125 0.400 2 337 57 40 ARG CG C 26.976 0.400 2 338 57 40 ARG CD C 43.278 0.400 2 339 57 40 ARG N N 120.343 0.400 2 340 58 41 ASP H H 8.537 0.020 2 341 58 41 ASP HA H 4.511 0.020 2 342 58 41 ASP HB2 H 2.755 0.020 2 343 58 41 ASP HB3 H 2.755 0.020 2 344 58 41 ASP C C 174.955 0.400 2 345 58 41 ASP CA C 54.992 0.400 2 346 58 41 ASP CB C 40.825 0.400 2 347 58 41 ASP N N 117.369 0.400 2 348 59 42 GLU H H 7.322 0.020 2 349 59 42 GLU HA H 4.595 0.020 2 350 59 42 GLU HB2 H 1.691 0.020 2 351 59 42 GLU HB3 H 2.184 0.020 2 352 59 42 GLU HG2 H 2.264 0.020 2 353 59 42 GLU HG3 H 2.264 0.020 2 354 59 42 GLU C C 175.137 0.400 2 355 59 42 GLU CA C 54.816 0.400 2 356 59 42 GLU CB C 33.388 0.400 2 357 59 42 GLU CG C 36.510 0.400 2 358 59 42 GLU N N 116.945 0.400 2 359 60 43 LYS H H 8.377 0.020 2 360 60 43 LYS HA H 4.533 0.020 2 361 60 43 LYS HB2 H 1.783 0.020 2 362 60 43 LYS HB3 H 1.845 0.020 2 363 60 43 LYS HG2 H 1.536 0.020 2 364 60 43 LYS HG3 H 1.579 0.020 2 365 60 43 LYS HD2 H 1.665 0.020 2 366 60 43 LYS HD3 H 1.714 0.020 2 367 60 43 LYS HE2 H 2.982 0.020 2 368 60 43 LYS HE3 H 2.982 0.020 2 369 60 43 LYS CA C 54.843 0.400 2 370 60 43 LYS CB C 31.914 0.400 2 371 60 43 LYS CG C 25.141 0.400 2 372 60 43 LYS CD C 29.216 0.400 2 373 60 43 LYS CE C 42.067 0.400 2 374 60 43 LYS N N 121.223 0.400 2 375 61 44 PRO HA H 4.931 0.020 2 376 61 44 PRO HB2 H 2.105 0.020 2 377 61 44 PRO HB3 H 2.194 0.020 2 378 61 44 PRO HG2 H 1.952 0.020 2 379 61 44 PRO HG3 H 2.189 0.020 2 380 61 44 PRO HD2 H 3.666 0.020 2 381 61 44 PRO HD3 H 3.957 0.020 2 382 61 44 PRO C C 176.329 0.400 2 383 61 44 PRO CA C 63.180 0.400 2 384 61 44 PRO CB C 33.032 0.400 2 385 61 44 PRO CG C 28.176 0.400 2 386 61 44 PRO CD C 51.011 0.400 2 387 62 45 PHE H H 8.181 0.020 2 388 62 45 PHE HA H 5.053 0.020 2 389 62 45 PHE HB2 H 2.736 0.020 2 390 62 45 PHE HB3 H 2.989 0.020 2 391 62 45 PHE HD1 H 7.136 0.020 2 392 62 45 PHE HD2 H 7.136 0.020 2 393 62 45 PHE HE1 H 7.183 0.020 2 394 62 45 PHE HE2 H 7.183 0.020 2 395 62 45 PHE C C 173.453 0.400 2 396 62 45 PHE CA C 55.759 0.400 2 397 62 45 PHE CB C 41.822 0.400 2 398 62 45 PHE N N 116.909 0.400 2 399 63 46 CYS H H 8.507 0.020 2 400 63 46 CYS HA H 4.991 0.020 2 401 63 46 CYS HB2 H 2.571 0.020 2 402 63 46 CYS HB3 H 2.856 0.020 2 403 63 46 CYS C C 173.496 0.400 2 404 63 46 CYS CA C 54.639 0.400 2 405 63 46 CYS CB C 39.820 0.400 2 406 63 46 CYS N N 117.526 0.400 2 407 64 47 ALA H H 8.993 0.020 2 408 64 47 ALA HA H 4.583 0.020 2 409 64 47 ALA HB H 0.650 0.020 2 410 64 47 ALA C C 175.783 0.400 2 411 64 47 ALA CA C 50.039 0.400 2 412 64 47 ALA CB C 22.745 0.400 2 413 64 47 ALA N N 131.821 0.400 2 414 65 48 THR H H 8.237 0.020 2 415 65 48 THR HA H 4.102 0.020 2 416 65 48 THR HB H 4.121 0.020 2 417 65 48 THR HG2 H 1.526 0.020 2 418 65 48 THR C C 174.072 0.400 2 419 65 48 THR CA C 64.099 0.400 2 420 65 48 THR CB C 69.546 0.400 2 421 65 48 THR CG2 C 22.294 0.400 2 422 65 48 THR N N 114.555 0.400 2 423 66 49 CYS H H 8.212 0.020 2 424 66 49 CYS HA H 4.472 0.020 2 425 66 49 CYS HB2 H 2.706 0.020 2 426 66 49 CYS HB3 H 3.247 0.020 2 427 66 49 CYS C C 173.018 0.400 2 428 66 49 CYS CA C 55.768 0.400 2 429 66 49 CYS CB C 42.958 0.400 2 430 66 49 CYS N N 120.756 0.400 2 431 67 50 ARG H H 9.479 0.020 2 432 67 50 ARG HA H 4.355 0.020 2 433 67 50 ARG HB2 H 1.602 0.020 2 434 67 50 ARG HB3 H 1.935 0.020 2 435 67 50 ARG HG2 H 1.712 0.020 2 436 67 50 ARG HG3 H 1.930 0.020 2 437 67 50 ARG HD2 H 3.161 0.020 2 438 67 50 ARG HD3 H 3.216 0.020 2 439 67 50 ARG C C 175.816 0.400 2 440 67 50 ARG CA C 55.357 0.400 2 441 67 50 ARG CB C 31.231 0.400 2 442 67 50 ARG CG C 28.104 0.400 2 443 67 50 ARG CD C 43.586 0.400 2 444 67 50 ARG N N 121.457 0.400 2 445 68 51 GLY H H 8.259 0.020 2 446 68 51 GLY HA2 H 3.961 0.020 2 447 68 51 GLY HA3 H 3.707 0.020 2 448 68 51 GLY C C 171.944 0.400 2 449 68 51 GLY CA C 43.458 0.400 2 450 68 51 GLY N N 108.369 0.400 2 451 69 52 LEU H H 7.741 0.020 2 452 69 52 LEU HA H 3.673 0.020 2 453 69 52 LEU HB2 H 1.432 0.020 2 454 69 52 LEU HB3 H 1.538 0.020 2 455 69 52 LEU HG H 1.633 0.020 2 456 69 52 LEU HD1 H 0.927 0.020 2 457 69 52 LEU HD2 H 0.861 0.020 2 458 69 52 LEU C C 178.607 0.400 2 459 69 52 LEU CA C 56.567 0.400 2 460 69 52 LEU CB C 42.680 0.400 2 461 69 52 LEU CG C 27.120 0.400 2 462 69 52 LEU CD1 C 24.924 0.400 2 463 69 52 LEU CD2 C 24.915 0.400 2 464 69 52 LEU N N 117.041 0.400 2 465 70 53 ARG H H 8.917 0.020 2 466 70 53 ARG HA H 3.561 0.020 2 467 70 53 ARG HB2 H 2.050 0.020 2 468 70 53 ARG HB3 H 2.201 0.020 2 469 70 53 ARG HG2 H 1.611 0.020 2 470 70 53 ARG HG3 H 1.625 0.020 2 471 70 53 ARG HD2 H 3.133 0.020 2 472 70 53 ARG HD3 H 3.213 0.020 2 473 70 53 ARG C C 175.431 0.400 2 474 70 53 ARG CA C 58.698 0.400 2 475 70 53 ARG CB C 27.839 0.400 2 476 70 53 ARG CG C 28.669 0.400 2 477 70 53 ARG CD C 43.038 0.400 2 478 70 53 ARG N N 114.216 0.400 2 479 71 54 ARG H H 7.522 0.020 2 480 71 54 ARG HA H 4.440 0.020 2 481 71 54 ARG HB2 H 1.837 0.020 2 482 71 54 ARG HB3 H 1.998 0.020 2 483 71 54 ARG HG2 H 1.429 0.020 2 484 71 54 ARG HG3 H 1.690 0.020 2 485 71 54 ARG HD2 H 3.122 0.020 2 486 71 54 ARG HD3 H 3.168 0.020 2 487 71 54 ARG C C 175.341 0.400 2 488 71 54 ARG CA C 54.171 0.400 2 489 71 54 ARG CB C 30.659 0.400 2 490 71 54 ARG CG C 26.801 0.400 2 491 71 54 ARG CD C 42.198 0.400 2 492 71 54 ARG N N 118.522 0.400 2 493 72 55 ARG H H 8.224 0.020 2 494 72 55 ARG HA H 4.712 0.020 2 495 72 55 ARG HB2 H 1.748 0.020 2 496 72 55 ARG HB3 H 1.748 0.020 2 497 72 55 ARG HG2 H 1.630 0.020 2 498 72 55 ARG HG3 H 1.769 0.020 2 499 72 55 ARG HD2 H 3.224 0.020 2 500 72 55 ARG HD3 H 3.224 0.020 2 501 72 55 ARG C C 175.296 0.400 2 502 72 55 ARG CA C 56.260 0.400 2 503 72 55 ARG CB C 30.657 0.400 2 504 72 55 ARG CG C 27.486 0.400 2 505 72 55 ARG CD C 42.964 0.400 2 506 72 55 ARG N N 119.196 0.400 2 507 73 56 CYS H H 8.197 0.020 2 508 73 56 CYS HA H 4.521 0.020 2 509 73 56 CYS HB2 H 2.761 0.020 2 510 73 56 CYS HB3 H 2.836 0.020 2 511 73 56 CYS C C 172.468 0.400 2 512 73 56 CYS CA C 53.758 0.400 2 513 73 56 CYS CB C 47.520 0.400 2 514 73 56 CYS N N 116.342 0.400 2 515 74 57 GLN H H 7.755 0.020 2 516 74 57 GLN HA H 4.540 0.020 2 517 74 57 GLN HB2 H 1.786 0.020 2 518 74 57 GLN HB3 H 2.201 0.020 2 519 74 57 GLN HG2 H 2.205 0.020 2 520 74 57 GLN HG3 H 2.375 0.020 2 521 74 57 GLN C C 174.685 0.400 2 522 74 57 GLN CA C 55.482 0.400 2 523 74 57 GLN CB C 31.305 0.400 2 524 74 57 GLN CG C 34.705 0.400 2 525 74 57 GLN N N 117.040 0.400 2 526 75 58 ARG H H 7.124 0.020 2 527 75 58 ARG HA H 4.641 0.020 2 528 75 58 ARG HB2 H 1.880 0.020 2 529 75 58 ARG HB3 H 2.042 0.020 2 530 75 58 ARG HD2 H 3.122 0.020 2 531 75 58 ARG HD3 H 3.122 0.020 2 532 75 58 ARG C C 176.334 0.400 2 533 75 58 ARG CA C 54.192 0.400 2 534 75 58 ARG CB C 31.079 0.400 2 535 75 58 ARG CD C 42.721 0.400 2 536 75 58 ARG N N 112.688 0.400 2 537 76 59 ASP H H 8.998 0.020 2 538 76 59 ASP HA H 4.061 0.020 2 539 76 59 ASP HB2 H 2.523 0.020 2 540 76 59 ASP HB3 H 2.669 0.020 2 541 76 59 ASP C C 178.579 0.400 2 542 76 59 ASP CA C 59.120 0.400 2 543 76 59 ASP CB C 40.605 0.400 2 544 76 59 ASP N N 123.894 0.400 2 545 77 60 ALA H H 8.476 0.020 2 546 77 60 ALA HA H 4.071 0.020 2 547 77 60 ALA HB H 1.332 0.020 2 548 77 60 ALA C C 177.387 0.400 2 549 77 60 ALA CA C 54.062 0.400 2 550 77 60 ALA CB C 19.171 0.400 2 551 77 60 ALA N N 118.734 0.400 2 552 78 61 MET H H 6.896 0.020 2 553 78 61 MET HA H 3.042 0.020 2 554 78 61 MET HB2 H 1.361 0.020 2 555 78 61 MET HB3 H 1.485 0.020 2 556 78 61 MET HG2 H 1.008 0.020 2 557 78 61 MET HG3 H 1.799 0.020 2 558 78 61 MET HE H 2.031 0.020 2 559 78 61 MET C C 175.529 0.400 2 560 78 61 MET CA C 56.911 0.400 2 561 78 61 MET CG C 31.500 0.400 2 562 78 61 MET CE C 16.464 0.400 2 563 78 61 MET N N 109.671 0.400 2 564 79 62 CYS H H 7.753 0.020 2 565 79 62 CYS HA H 4.940 0.020 2 566 79 62 CYS HB2 H 2.347 0.020 2 567 79 62 CYS HB3 H 3.716 0.020 2 568 79 62 CYS C C 174.786 0.400 2 569 79 62 CYS CA C 53.179 0.400 2 570 79 62 CYS CB C 38.288 0.400 2 571 79 62 CYS N N 117.519 0.400 2 572 80 63 CYS H H 7.821 0.020 2 573 80 63 CYS HA H 4.699 0.020 2 574 80 63 CYS HB2 H 2.651 0.020 2 575 80 63 CYS HB3 H 3.151 0.020 2 576 80 63 CYS CA C 53.430 0.400 2 577 80 63 CYS CB C 37.374 0.400 2 578 80 63 CYS N N 118.757 0.400 2 579 81 64 PRO HA H 4.383 0.020 2 580 81 64 PRO HB2 H 1.810 0.020 2 581 81 64 PRO HB3 H 2.341 0.020 2 582 81 64 PRO HG2 H 2.089 0.020 2 583 81 64 PRO HG3 H 2.128 0.020 2 584 81 64 PRO HD2 H 3.510 0.020 2 585 81 64 PRO HD3 H 4.041 0.020 2 586 81 64 PRO C C 176.358 0.400 2 587 81 64 PRO CA C 64.902 0.400 2 588 81 64 PRO CB C 31.910 0.400 2 589 81 64 PRO CG C 27.803 0.400 2 590 81 64 PRO CD C 50.768 0.400 2 591 82 65 GLY H H 8.878 0.020 2 592 82 65 GLY HA2 H 4.376 0.020 2 593 82 65 GLY HA3 H 3.623 0.020 2 594 82 65 GLY C C 173.828 0.400 2 595 82 65 GLY CA C 44.625 0.400 2 596 82 65 GLY N N 112.510 0.400 2 597 83 66 THR H H 8.041 0.020 2 598 83 66 THR HA H 4.887 0.020 2 599 83 66 THR HB H 3.914 0.020 2 600 83 66 THR HG2 H 0.871 0.020 2 601 83 66 THR C C 171.417 0.400 2 602 83 66 THR CA C 59.488 0.400 2 603 83 66 THR CB C 72.672 0.400 2 604 83 66 THR CG2 C 22.564 0.400 2 605 83 66 THR N N 110.971 0.400 2 606 84 67 LEU H H 8.898 0.020 2 607 84 67 LEU HA H 4.506 0.020 2 608 84 67 LEU HB2 H 1.324 0.020 2 609 84 67 LEU HB3 H 1.435 0.020 2 610 84 67 LEU HG H 1.349 0.020 2 611 84 67 LEU HD1 H 0.773 0.020 2 612 84 67 LEU HD2 H 0.773 0.020 2 613 84 67 LEU C C 174.905 0.400 2 614 84 67 LEU CA C 53.434 0.400 2 615 84 67 LEU CB C 45.893 0.400 2 616 84 67 LEU CG C 27.064 0.400 2 617 84 67 LEU CD1 C 25.914 0.400 2 618 84 67 LEU CD2 C 23.034 0.400 2 619 84 67 LEU N N 119.708 0.400 2 620 85 68 CYS H H 9.275 0.020 2 621 85 68 CYS HA H 4.704 0.020 2 622 85 68 CYS HB2 H 2.521 0.020 2 623 85 68 CYS HB3 H 2.859 0.020 2 624 85 68 CYS C C 173.620 0.400 2 625 85 68 CYS CA C 55.895 0.400 2 626 85 68 CYS CB C 39.461 0.400 2 627 85 68 CYS N N 121.783 0.400 2 628 86 69 VAL H H 8.404 0.020 2 629 86 69 VAL HA H 4.165 0.020 2 630 86 69 VAL HB H 1.894 0.020 2 631 86 69 VAL HG1 H 0.838 0.020 2 632 86 69 VAL HG2 H 0.739 0.020 2 633 86 69 VAL C C 175.760 0.400 2 634 86 69 VAL CA C 61.739 0.400 2 635 86 69 VAL CB C 33.991 0.400 2 636 86 69 VAL CG1 C 21.035 0.400 2 637 86 69 VAL CG2 C 20.940 0.400 2 638 86 69 VAL N N 130.932 0.400 2 639 87 70 ASN H H 9.189 0.020 2 640 87 70 ASN HA H 4.194 0.020 2 641 87 70 ASN HB2 H 2.775 0.020 2 642 87 70 ASN HB3 H 2.931 0.020 2 643 87 70 ASN C C 174.183 0.400 2 644 87 70 ASN CA C 54.790 0.400 2 645 87 70 ASN CB C 37.232 0.400 2 646 87 70 ASN N N 125.964 0.400 2 647 88 71 ASP H H 8.143 0.020 2 648 88 71 ASP HA H 4.209 0.020 2 649 88 71 ASP HB2 H 3.008 0.020 2 650 88 71 ASP HB3 H 3.135 0.020 2 651 88 71 ASP C C 175.795 0.400 2 652 88 71 ASP CA C 56.224 0.400 2 653 88 71 ASP CB C 39.187 0.400 2 654 88 71 ASP N N 107.945 0.400 2 655 89 72 VAL H H 7.510 0.020 2 656 89 72 VAL HA H 5.006 0.020 2 657 89 72 VAL HB H 1.633 0.020 2 658 89 72 VAL HG1 H 0.747 0.020 2 659 89 72 VAL HG2 H 0.727 0.020 2 660 89 72 VAL C C 177.411 0.400 2 661 89 72 VAL CA C 60.248 0.400 2 662 89 72 VAL CB C 36.919 0.400 2 663 89 72 VAL CG1 C 19.907 0.400 2 664 89 72 VAL CG2 C 22.380 0.400 2 665 89 72 VAL N N 114.506 0.400 2 666 90 73 CYS H H 8.599 0.020 2 667 90 73 CYS HA H 5.088 0.020 2 668 90 73 CYS HB2 H 2.668 0.020 2 669 90 73 CYS HB3 H 3.036 0.020 2 670 90 73 CYS C C 176.434 0.400 2 671 90 73 CYS CA C 55.195 0.400 2 672 90 73 CYS CB C 37.799 0.400 2 673 90 73 CYS N N 124.273 0.400 2 674 91 74 THR H H 9.842 0.020 2 675 91 74 THR HA H 4.652 0.020 2 676 91 74 THR HB H 3.867 0.020 2 677 91 74 THR HG2 H 1.254 0.020 2 678 91 74 THR C C 172.965 0.400 2 679 91 74 THR CA C 62.040 0.400 2 680 91 74 THR CB C 72.297 0.400 2 681 91 74 THR CG2 C 20.166 0.400 2 682 91 74 THR N N 123.237 0.400 2 683 92 75 THR H H 8.503 0.020 2 684 92 75 THR HA H 4.229 0.020 2 685 92 75 THR HB H 4.270 0.020 2 686 92 75 THR HG2 H 1.276 0.020 2 687 92 75 THR C C 174.469 0.400 2 688 92 75 THR CA C 62.735 0.400 2 689 92 75 THR CB C 69.811 0.400 2 690 92 75 THR CG2 C 22.349 0.400 2 691 92 75 THR N N 118.850 0.400 2 692 93 76 MET H H 8.244 0.020 2 693 93 76 MET HA H 4.264 0.020 2 694 93 76 MET HB2 H 1.857 0.020 2 695 93 76 MET HB3 H 2.001 0.020 2 696 93 76 MET HG2 H 2.429 0.020 2 697 93 76 MET HG3 H 2.429 0.020 2 698 93 76 MET HE H 1.981 0.020 2 699 93 76 MET C C 177.018 0.400 2 700 93 76 MET CA C 56.528 0.400 2 701 93 76 MET CB C 32.797 0.400 2 702 93 76 MET CG C 32.245 0.400 2 703 93 76 MET CE C 17.007 0.400 2 704 93 76 MET N N 122.264 0.400 2 705 94 77 GLU H H 8.628 0.020 2 706 94 77 GLU HA H 4.133 0.020 2 707 94 77 GLU HB2 H 1.909 0.020 2 708 94 77 GLU HB3 H 1.965 0.020 2 709 94 77 GLU HG2 H 2.214 0.020 2 710 94 77 GLU HG3 H 2.214 0.020 2 711 94 77 GLU C C 176.820 0.400 2 712 94 77 GLU CA C 57.747 0.400 2 713 94 77 GLU CB C 30.072 0.400 2 714 94 77 GLU CG C 36.585 0.400 2 715 94 77 GLU N N 121.157 0.400 2 716 95 78 ASP H H 8.035 0.020 2 717 95 78 ASP HA H 4.517 0.020 2 718 95 78 ASP HB2 H 2.587 0.020 2 719 95 78 ASP HB3 H 2.649 0.020 2 720 95 78 ASP C C 176.772 0.400 2 721 95 78 ASP CA C 54.684 0.400 2 722 95 78 ASP CB C 41.162 0.400 2 723 95 78 ASP N N 120.564 0.400 2 724 96 79 ALA H H 8.125 0.020 2 725 96 79 ALA HA H 4.269 0.020 2 726 96 79 ALA HB H 1.363 0.020 2 727 96 79 ALA C C 178.245 0.400 2 728 96 79 ALA CA C 53.031 0.400 2 729 96 79 ALA CB C 19.329 0.400 2 730 96 79 ALA N N 123.866 0.400 2 731 97 80 THR H H 7.976 0.020 2 732 97 80 THR HA H 4.178 0.020 2 733 97 80 THR HB H 4.199 0.020 2 734 97 80 THR HG2 H 1.169 0.020 2 735 97 80 THR C C 175.296 0.400 2 736 97 80 THR CA C 62.848 0.400 2 737 97 80 THR CB C 69.679 0.400 2 738 97 80 THR CG2 C 21.654 0.400 2 739 97 80 THR N N 112.288 0.400 2 740 98 81 GLU H H 8.155 0.020 2 741 98 81 GLU HA H 4.187 0.020 2 742 98 81 GLU HB2 H 1.928 0.020 2 743 98 81 GLU HB3 H 2.005 0.020 2 744 98 81 GLU HG2 H 2.179 0.020 2 745 98 81 GLU HG3 H 2.208 0.020 2 746 98 81 GLU C C 176.568 0.400 2 747 98 81 GLU CA C 57.163 0.400 2 748 98 81 GLU CB C 30.152 0.400 2 749 98 81 GLU CG C 36.299 0.400 2 750 98 81 GLU N N 122.262 0.400 2 751 99 82 ASN H H 8.185 0.020 2 752 99 82 ASN HA H 4.598 0.020 2 753 99 82 ASN HB2 H 2.743 0.020 2 754 99 82 ASN HB3 H 2.743 0.020 2 755 99 82 ASN C C 175.594 0.400 2 756 99 82 ASN N N 118.454 0.400 2 757 100 83 LEU H H 7.973 0.020 2 758 100 83 LEU HA H 4.151 0.020 2 759 100 83 LEU HB2 H 1.317 0.020 2 760 100 83 LEU HB3 H 1.467 0.020 2 761 100 83 LEU HG H 1.448 0.020 2 762 100 83 LEU HD1 H 0.819 0.020 2 763 100 83 LEU HD2 H 0.755 0.020 2 764 100 83 LEU C C 177.702 0.400 2 765 100 83 LEU CA C 55.752 0.400 2 766 100 83 LEU CB C 42.127 0.400 2 767 100 83 LEU CG C 27.052 0.400 2 768 100 83 LEU CD1 C 24.934 0.400 2 769 100 83 LEU CD2 C 23.470 0.400 2 770 100 83 LEU N N 121.532 0.400 2 771 101 84 TYR H H 7.936 0.020 2 772 101 84 TYR HA H 4.386 0.020 2 773 101 84 TYR HB2 H 2.854 0.020 2 774 101 84 TYR HB3 H 2.888 0.020 2 775 101 84 TYR HD1 H 6.915 0.020 2 776 101 84 TYR HD2 H 6.915 0.020 2 777 101 84 TYR HE1 H 6.713 0.020 2 778 101 84 TYR HE2 H 6.713 0.020 2 779 101 84 TYR C C 176.328 0.400 2 780 101 84 TYR CA C 58.420 0.400 2 781 101 84 TYR CB C 38.493 0.400 2 782 101 84 TYR N N 119.499 0.400 2 783 102 85 PHE H H 7.872 0.020 2 784 102 85 PHE HA H 4.383 0.020 2 785 102 85 PHE HB2 H 2.987 0.020 2 786 102 85 PHE HB3 H 3.083 0.020 2 787 102 85 PHE HD1 H 7.189 0.020 2 788 102 85 PHE HD2 H 7.189 0.020 2 789 102 85 PHE HE1 H 7.308 0.020 2 790 102 85 PHE HE2 H 7.308 0.020 2 791 102 85 PHE HZ H 7.254 0.020 2 792 102 85 PHE C C 176.194 0.400 2 793 102 85 PHE CA C 58.547 0.400 2 794 102 85 PHE CB C 39.432 0.400 2 795 102 85 PHE N N 120.040 0.400 2 796 103 86 GLN H H 8.058 0.020 2 797 103 86 GLN HA H 4.202 0.020 2 798 103 86 GLN HG2 H 2.251 0.020 2 799 103 86 GLN HG3 H 2.251 0.020 2 800 103 86 GLN C C 176.150 0.400 2 801 103 86 GLN CA C 56.274 0.400 2 802 103 86 GLN N N 120.522 0.400 2 803 104 87 SER H H 8.040 0.020 2 804 104 87 SER HA H 4.361 0.020 2 805 104 87 SER HB2 H 3.830 0.020 2 806 104 87 SER HB3 H 3.889 0.020 2 807 104 87 SER C C 174.848 0.400 2 808 104 87 SER CA C 58.829 0.400 2 809 104 87 SER CB C 63.671 0.400 2 810 104 87 SER N N 115.924 0.400 2 811 105 88 LEU H H 8.022 0.020 2 812 105 88 LEU HA H 4.244 0.020 2 813 105 88 LEU HB2 H 1.475 0.020 2 814 105 88 LEU HB3 H 1.537 0.020 2 815 105 88 LEU HG H 1.471 0.020 2 816 105 88 LEU HD1 H 0.843 0.020 2 817 105 88 LEU HD2 H 0.764 0.020 2 818 105 88 LEU C C 177.638 0.400 2 819 105 88 LEU CA C 55.406 0.400 2 820 105 88 LEU CB C 42.336 0.400 2 821 105 88 LEU CG C 26.927 0.400 2 822 105 88 LEU CD1 C 24.790 0.400 2 823 105 88 LEU CD2 C 23.323 0.400 2 824 105 88 LEU N N 123.610 0.400 2 825 106 89 GLU H H 8.102 0.020 2 826 106 89 GLU HA H 4.103 0.020 2 827 106 89 GLU HB2 H 1.775 0.020 2 828 106 89 GLU HB3 H 1.856 0.020 2 829 106 89 GLU HG2 H 2.066 0.020 2 830 106 89 GLU HG3 H 2.119 0.020 2 831 106 89 GLU CA C 56.883 0.400 2 832 106 89 GLU CB C 30.284 0.400 2 833 106 89 GLU CG C 36.296 0.400 2 834 106 89 GLU N N 119.952 0.400 2 stop_ save_