data_30345 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of TDP-43 N-terminal domain dimer. ; _BMRB_accession_number 30345 _BMRB_flat_file_name bmr30345.str _Entry_type original _Submission_date 2017-09-18 _Accession_date 2017-09-18 _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 Naik M. T. . 2 Wang A. . . 3 Conicella A. . . 4 Fawzi N. L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 888 "13C chemical shifts" 654 "15N chemical shifts" 161 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-03-09 update BMRB 'update entry citation' 2018-02-21 original author 'original release' stop_ _Original_release_date 2017-10-05 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; A single N-terminal phosphomimic disrupts TDP-43 polymerization, phase separation and RNA splicing ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29438978 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Ailin . . 2 Conicella Alexander E. . 3 Schmidt 'Hermann Broder' B. . 4 Martin Erik W. . 5 Rhoads Shannon N. . 6 Reeb Ashley N. . 7 Nourse Amanda . . 8 'Ramirez Montero' Daniel . . 9 Ryan Veronica H. . 10 Rohatgi Rajat . . 11 Shewmaker Frank . . 12 Naik Mandar T. . 13 Mittag Tanja . . 14 Ayala Yuna M. . 15 Fawzi Nicolas L. . stop_ _Journal_abbreviation 'EMBO J.' _Journal_name_full 'The EMBO journal' _Journal_volume 37 _Journal_issue 5 _Journal_ISSN 1460-2075 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e97452 _Page_last e97452 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'TAR DNA-binding protein 43' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 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 entity_1 _Molecular_mass 9244.335 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 83 _Mol_residue_sequence ; GHMMSEYIRVTEDENDEPIE IPSEDDGTVLLSTVTAQFPG ACGLRYRNPVEQCMRGVRLV EGILHAPDAGWGNLVYVVNY PKD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . GLY 2 . HIS 3 . MET 4 1 MET 5 2 SER 6 3 GLU 7 4 TYR 8 5 ILE 9 6 ARG 10 7 VAL 11 8 THR 12 9 GLU 13 10 ASP 14 11 GLU 15 12 ASN 16 13 ASP 17 14 GLU 18 15 PRO 19 16 ILE 20 17 GLU 21 18 ILE 22 19 PRO 23 20 SER 24 21 GLU 25 22 ASP 26 23 ASP 27 24 GLY 28 25 THR 29 26 VAL 30 27 LEU 31 28 LEU 32 29 SER 33 30 THR 34 31 VAL 35 32 THR 36 33 ALA 37 34 GLN 38 35 PHE 39 36 PRO 40 37 GLY 41 38 ALA 42 39 CYS 43 40 GLY 44 41 LEU 45 42 ARG 46 43 TYR 47 44 ARG 48 45 ASN 49 46 PRO 50 47 VAL 51 48 GLU 52 49 GLN 53 50 CYS 54 51 MET 55 52 ARG 56 53 GLY 57 54 VAL 58 55 ARG 59 56 LEU 60 57 VAL 61 58 GLU 62 59 GLY 63 60 ILE 64 61 LEU 65 62 HIS 66 63 ALA 67 64 PRO 68 65 ASP 69 66 ALA 70 67 GLY 71 68 TRP 72 69 GLY 73 70 ASN 74 71 LEU 75 72 VAL 76 73 TYR 77 74 VAL 78 75 VAL 79 76 ASN 80 77 TYR 81 78 PRO 82 79 LYS 83 80 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 9196.318 _Mol_thiol_state 'all free' _Details . _Residue_count 83 _Mol_residue_sequence ; GHMMSERIRVTEDENDEPIE IPSEDDGTVLLSTVTAQFPG ACGLRYRNPVSQCMRGVRLV EGILHAPDAGWGNLVYVVNY PKD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . GLY 2 . HIS 3 . MET 4 101 MET 5 102 SER 6 103 GLU 7 104 ARG 8 105 ILE 9 106 ARG 10 107 VAL 11 108 THR 12 109 GLU 13 110 ASP 14 111 GLU 15 112 ASN 16 113 ASP 17 114 GLU 18 115 PRO 19 116 ILE 20 117 GLU 21 118 ILE 22 119 PRO 23 120 SER 24 121 GLU 25 122 ASP 26 123 ASP 27 124 GLY 28 125 THR 29 126 VAL 30 127 LEU 31 128 LEU 32 129 SER 33 130 THR 34 131 VAL 35 132 THR 36 133 ALA 37 134 GLN 38 135 PHE 39 136 PRO 40 137 GLY 41 138 ALA 42 139 CYS 43 140 GLY 44 141 LEU 45 142 ARG 46 143 TYR 47 144 ARG 48 145 ASN 49 146 PRO 50 147 VAL 51 148 SER 52 149 GLN 53 150 CYS 54 151 MET 55 152 ARG 56 153 GLY 57 154 VAL 58 155 ARG 59 156 LEU 60 157 VAL 61 158 GLU 62 159 GLY 63 160 ILE 64 161 LEU 65 162 HIS 66 163 ALA 67 164 PRO 68 165 ASP 69 166 ALA 70 167 GLY 71 168 TRP 72 169 GLY 73 170 ASN 74 171 LEU 75 172 VAL 76 173 TYR 77 174 VAL 78 175 VAL 79 176 ASN 80 177 TYR 81 178 PRO 82 179 LYS 83 180 ASP 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 'TARDBP, TDP43' $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens 'TARDBP, TDP43' 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 BL21(DE3) pJ411 'pJ411/TDP-43 S48E' $entity_2 'recombinant technology' . Escherichia coli BL21(DE3) pJ411 'pJ411/TDP-43 Y4R' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.7 mM [U-99% 13C; U-99% 15N] TDP-43 NTD S48E, 2.0 mM TDP-43 NTD Y4R, 20 mM HEPES, 1 mM DTT, 90% H2O/10% D2O.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DTT 1 mM 'natural abundance' HEPES 20 mM 'natural abundance' $entity_1 0.7 mM '[U-99% 13C; U-99% 15N]' $entity_2 2.0 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.7 mM [U-99% 13C; U-99% 15N] TDP-43 NTD Y4R, 2 mM TDP-43 NTD S48E, 20 mM HEPES, 1 mM DTT, 90% H2O/10% D2O.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DTT 1 mM 'natural abundance' HEPES 20 mM 'natural abundance' $entity_1 2 mM 'natural abundance' $entity_2 0.7 mM '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task '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 3.114 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_5 _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.45 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III HD' _Field_strength 850 _Details 'TCI HCN z-gradient cryoprobe' save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance II' _Field_strength 500 _Details 'TCI HCN z-gradient cryoprobe' 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-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_Filtered_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Filtered 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 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_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_hbCBcgcdceHE_10 _Saveframe_category NMR_applied_experiment _Experiment_name hbCBcgcdceHE _Sample_label $sample_2 save_ save_hbCBcgcdceHE_11 _Saveframe_category NMR_applied_experiment _Experiment_name hbCBcgcdceHE _Sample_label $sample_1 save_ save_hbCBcgcdHD_12 _Saveframe_category NMR_applied_experiment _Experiment_name hbCBcgcdHD _Sample_label $sample_2 save_ save_hbCBcgcdHD_13 _Saveframe_category NMR_applied_experiment _Experiment_name hbCBcgcdHD _Sample_label $sample_1 save_ save_3D_HCCH-COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCA_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_CCH-TOCSY_23 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_24 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_25 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_26 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_27 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_Filtered_1H-15N_NOESY_28 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Filtered 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_Filtered_1H-13C_NOESY_29 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Filtered 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_Filtered_1H-15N_NOESY_30 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Filtered 1H-15N NOESY' _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' 0 0.01 mM pH 6.8 0.01 pH pressure 1 0.1 atm temperature 298 0.1 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 external indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 external 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 ; The ambiguity code for most assignments is 1; the assignments are not stereo-specific. The ambiguity code will be 2 for all geminal atoms or geminal methyls, and 3 for all aromatic side-chains. ; loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D Filtered 1H-13C NOESY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' hbCBcgcdceHE hbCBcgcdHD '3D HCCH-COSY' '3D HBHA(CO)NH' '3D CBCA(CO)NH' '3D HNCA' '3D CCH-TOCSY' '3D 1H-13C NOESY aromatic' '3D Filtered 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _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 1 101 4 MET H H 8.458 0.020 . 2 101 4 MET HA H 4.553 0.020 . 3 101 4 MET HB2 H 2.009 0.020 . 4 101 4 MET HB3 H 2.130 0.020 . 5 101 4 MET HE H 2.090 0.020 . 6 101 4 MET C C 175.673 0.400 . 7 101 4 MET CA C 55.333 0.400 . 8 101 4 MET CB C 32.749 0.400 . 9 101 4 MET CE C 16.948 0.400 . 10 101 4 MET N N 120.639 0.400 . 11 102 5 SER H H 8.147 0.020 . 12 102 5 SER HA H 4.337 0.020 . 13 102 5 SER HB2 H 3.849 0.020 . 14 102 5 SER HB3 H 3.849 0.020 . 15 102 5 SER C C 174.463 0.400 . 16 102 5 SER CA C 58.340 0.400 . 17 102 5 SER CB C 63.709 0.400 . 18 102 5 SER N N 116.136 0.400 . 19 103 6 GLU H H 8.508 0.020 . 20 103 6 GLU HA H 4.437 0.020 . 21 103 6 GLU HB2 H 1.946 0.020 . 22 103 6 GLU HB3 H 2.133 0.020 . 23 103 6 GLU HG2 H 2.263 0.020 . 24 103 6 GLU HG3 H 2.263 0.020 . 25 103 6 GLU C C 175.649 0.400 . 26 103 6 GLU CA C 56.248 0.400 . 27 103 6 GLU CB C 31.736 0.400 . 28 103 6 GLU CG C 36.781 0.400 . 29 103 6 GLU N N 123.384 0.400 . 30 104 7 ARG H H 8.506 0.020 . 31 104 7 ARG HA H 4.711 0.020 . 32 104 7 ARG HB2 H 1.592 0.020 . 33 104 7 ARG HB3 H 1.592 0.020 . 34 104 7 ARG HG2 H 1.368 0.020 . 35 104 7 ARG HG3 H 1.368 0.020 . 36 104 7 ARG HD2 H 3.004 0.020 . 37 104 7 ARG HD3 H 3.004 0.020 . 38 104 7 ARG C C 175.044 0.400 . 39 104 7 ARG CA C 54.767 0.400 . 40 104 7 ARG CB C 32.002 0.400 . 41 104 7 ARG CG C 27.190 0.400 . 42 104 7 ARG CD C 43.374 0.400 . 43 104 7 ARG N N 121.497 0.400 . 44 105 8 ILE H H 8.755 0.020 . 45 105 8 ILE HA H 4.361 0.020 . 46 105 8 ILE HB H 1.241 0.020 . 47 105 8 ILE HG12 H -0.125 0.020 . 48 105 8 ILE HG13 H 0.802 0.020 . 49 105 8 ILE HG2 H -0.091 0.020 . 50 105 8 ILE HD1 H -0.571 0.020 . 51 105 8 ILE C C 175.005 0.400 . 52 105 8 ILE CA C 59.883 0.400 . 53 105 8 ILE CB C 39.900 0.400 . 54 105 8 ILE CG1 C 26.679 0.400 . 55 105 8 ILE CG2 C 17.724 0.400 . 56 105 8 ILE CD1 C 13.895 0.400 . 57 105 8 ILE N N 120.654 0.400 . 58 106 9 ARG H H 8.805 0.020 . 59 106 9 ARG HA H 4.802 0.020 . 60 106 9 ARG HB2 H 2.318 0.020 . 61 106 9 ARG HB3 H 1.489 0.020 . 62 106 9 ARG HG2 H 1.197 0.020 . 63 106 9 ARG HG3 H 1.197 0.020 . 64 106 9 ARG HD2 H 2.926 0.020 . 65 106 9 ARG HD3 H 2.926 0.020 . 66 106 9 ARG C C 174.787 0.400 . 67 106 9 ARG CA C 55.812 0.400 . 68 106 9 ARG CB C 30.789 0.400 . 69 106 9 ARG CG C 27.177 0.400 . 70 106 9 ARG CD C 42.610 0.400 . 71 106 9 ARG N N 125.329 0.400 . 72 107 10 VAL H H 9.003 0.020 . 73 107 10 VAL HA H 5.543 0.020 . 74 107 10 VAL HB H 1.768 0.020 . 75 107 10 VAL HG1 H 0.617 0.020 . 76 107 10 VAL HG2 H 0.769 0.020 . 77 107 10 VAL C C 173.947 0.400 . 78 107 10 VAL CA C 59.927 0.400 . 79 107 10 VAL CB C 35.284 0.400 . 80 107 10 VAL CG1 C 24.076 0.400 . 81 107 10 VAL CG2 C 22.464 0.400 . 82 107 10 VAL N N 122.734 0.400 . 83 108 11 THR H H 8.730 0.020 . 84 108 11 THR HA H 5.073 0.020 . 85 108 11 THR HB H 3.749 0.020 . 86 108 11 THR HG2 H 0.926 0.020 . 87 108 11 THR C C 171.732 0.400 . 88 108 11 THR CA C 58.017 0.400 . 89 108 11 THR CB C 71.698 0.400 . 90 108 11 THR CG2 C 20.778 0.400 . 91 108 11 THR N N 118.165 0.400 . 92 109 12 GLU H H 8.698 0.020 . 93 109 12 GLU HA H 4.374 0.020 . 94 109 12 GLU HB2 H 2.130 0.020 . 95 109 12 GLU HB3 H 2.264 0.020 . 96 109 12 GLU HG2 H 2.398 0.020 . 97 109 12 GLU HG3 H 2.398 0.020 . 98 109 12 GLU C C 175.797 0.400 . 99 109 12 GLU CA C 57.075 0.400 . 100 109 12 GLU CB C 30.675 0.400 . 101 109 12 GLU CG C 36.851 0.400 . 102 109 12 GLU N N 121.891 0.400 . 103 110 13 ASP H H 7.954 0.020 . 104 110 13 ASP HA H 4.681 0.020 . 105 110 13 ASP HB2 H 2.577 0.020 . 106 110 13 ASP HB3 H 2.675 0.020 . 107 110 13 ASP C C 176.232 0.400 . 108 110 13 ASP CA C 53.565 0.400 . 109 110 13 ASP CB C 44.609 0.400 . 110 110 13 ASP N N 119.607 0.400 . 111 111 14 GLU H H 9.254 0.020 . 112 111 14 GLU HA H 3.844 0.020 . 113 111 14 GLU HB2 H 2.017 0.020 . 114 111 14 GLU HB3 H 2.017 0.020 . 115 111 14 GLU HG2 H 2.188 0.020 . 116 111 14 GLU HG3 H 2.188 0.020 . 117 111 14 GLU C C 176.124 0.400 . 118 111 14 GLU CA C 59.760 0.400 . 119 111 14 GLU CB C 30.062 0.400 . 120 111 14 GLU CG C 37.361 0.400 . 121 111 14 GLU N N 126.525 0.400 . 122 112 15 ASN H H 9.114 0.020 . 123 112 15 ASN HA H 4.736 0.020 . 124 112 15 ASN HB2 H 2.657 0.020 . 125 112 15 ASN HB3 H 2.852 0.020 . 126 112 15 ASN HD21 H 7.958 0.020 . 127 112 15 ASN HD22 H 6.956 0.020 . 128 112 15 ASN C C 174.902 0.400 . 129 112 15 ASN CA C 54.067 0.400 . 130 112 15 ASN CB C 39.278 0.400 . 131 112 15 ASN N N 116.679 0.400 . 132 112 15 ASN ND2 N 115.481 0.400 . 133 113 16 ASP H H 8.056 0.020 . 134 113 16 ASP HA H 4.901 0.020 . 135 113 16 ASP HB2 H 2.789 0.020 . 136 113 16 ASP HB3 H 2.825 0.020 . 137 113 16 ASP C C 175.841 0.400 . 138 113 16 ASP CA C 52.985 0.400 . 139 113 16 ASP CB C 42.179 0.400 . 140 113 16 ASP N N 121.124 0.400 . 141 114 17 GLU H H 8.634 0.020 . 142 114 17 GLU HA H 4.489 0.020 . 143 114 17 GLU HB2 H 1.996 0.020 . 144 114 17 GLU HB3 H 1.996 0.020 . 145 114 17 GLU HG2 H 2.415 0.020 . 146 114 17 GLU HG3 H 2.415 0.020 . 147 114 17 GLU CA C 54.349 0.400 . 148 114 17 GLU CB C 29.719 0.400 . 149 114 17 GLU CG C 35.539 0.400 . 150 114 17 GLU N N 123.515 0.400 . 151 115 18 PRO HA H 4.739 0.020 . 152 115 18 PRO HB2 H 1.860 0.020 . 153 115 18 PRO HB3 H 2.005 0.020 . 154 115 18 PRO HG2 H 1.870 0.020 . 155 115 18 PRO HG3 H 1.978 0.020 . 156 115 18 PRO HD2 H 3.707 0.020 . 157 115 18 PRO HD3 H 4.032 0.020 . 158 115 18 PRO C C 176.620 0.400 . 159 115 18 PRO CA C 62.483 0.400 . 160 115 18 PRO CB C 33.564 0.400 . 161 115 18 PRO CG C 27.313 0.400 . 162 115 18 PRO CD C 51.000 0.400 . 163 116 19 ILE H H 9.162 0.020 . 164 116 19 ILE HA H 4.548 0.020 . 165 116 19 ILE HB H 1.995 0.020 . 166 116 19 ILE HG12 H 1.377 0.020 . 167 116 19 ILE HG13 H 1.524 0.020 . 168 116 19 ILE HG2 H 0.966 0.020 . 169 116 19 ILE HD1 H 0.791 0.020 . 170 116 19 ILE C C 175.123 0.400 . 171 116 19 ILE CA C 59.707 0.400 . 172 116 19 ILE CB C 40.429 0.400 . 173 116 19 ILE CG1 C 27.103 0.400 . 174 116 19 ILE CG2 C 18.220 0.400 . 175 116 19 ILE CD1 C 14.216 0.400 . 176 116 19 ILE N N 118.484 0.400 . 177 117 20 GLU H H 8.299 0.020 . 178 117 20 GLU HA H 5.184 0.020 . 179 117 20 GLU HB2 H 1.925 0.020 . 180 117 20 GLU HB3 H 1.539 0.020 . 181 117 20 GLU HG2 H 1.885 0.020 . 182 117 20 GLU HG3 H 1.885 0.020 . 183 117 20 GLU C C 176.502 0.400 . 184 117 20 GLU CA C 55.111 0.400 . 185 117 20 GLU CB C 31.632 0.400 . 186 117 20 GLU CG C 37.001 0.400 . 187 117 20 GLU N N 120.403 0.400 . 188 118 21 ILE H H 9.167 0.020 . 189 118 21 ILE HA H 4.662 0.020 . 190 118 21 ILE HB H 1.668 0.020 . 191 118 21 ILE HG12 H 1.312 0.020 . 192 118 21 ILE HG13 H 1.151 0.020 . 193 118 21 ILE HG2 H 0.715 0.020 . 194 118 21 ILE HD1 H 0.672 0.020 . 195 118 21 ILE CA C 56.713 0.400 . 196 118 21 ILE CB C 39.771 0.400 . 197 118 21 ILE CG1 C 26.437 0.400 . 198 118 21 ILE CG2 C 16.808 0.400 . 199 118 21 ILE CD1 C 13.405 0.400 . 200 118 21 ILE N N 122.969 0.400 . 201 119 22 PRO HA H 4.028 0.020 . 202 119 22 PRO HB2 H 1.915 0.020 . 203 119 22 PRO HB3 H 1.590 0.020 . 204 119 22 PRO HG2 H 1.924 0.020 . 205 119 22 PRO HG3 H 1.924 0.020 . 206 119 22 PRO HD2 H 3.885 0.020 . 207 119 22 PRO HD3 H 3.687 0.020 . 208 119 22 PRO C C 176.041 0.400 . 209 119 22 PRO CA C 62.544 0.400 . 210 119 22 PRO CB C 31.915 0.400 . 211 119 22 PRO CG C 27.406 0.400 . 212 119 22 PRO CD C 51.079 0.400 . 213 120 23 SER H H 8.114 0.020 . 214 120 23 SER HA H 4.547 0.020 . 215 120 23 SER HB2 H 3.397 0.020 . 216 120 23 SER HB3 H 4.059 0.020 . 217 120 23 SER C C 175.364 0.400 . 218 120 23 SER CA C 57.046 0.400 . 219 120 23 SER CB C 65.602 0.400 . 220 120 23 SER N N 114.931 0.400 . 221 121 24 GLU H H 9.319 0.020 . 222 121 24 GLU HA H 4.404 0.020 . 223 121 24 GLU HB2 H 2.173 0.020 . 224 121 24 GLU HB3 H 2.294 0.020 . 225 121 24 GLU HG2 H 2.178 0.020 . 226 121 24 GLU HG3 H 2.178 0.020 . 227 121 24 GLU C C 179.065 0.400 . 228 121 24 GLU CA C 55.220 0.400 . 229 121 24 GLU CB C 30.815 0.400 . 230 121 24 GLU CG C 36.461 0.400 . 231 121 24 GLU N N 118.626 0.400 . 232 122 25 ASP H H 9.116 0.020 . 233 122 25 ASP HA H 4.371 0.020 . 234 122 25 ASP HB2 H 2.709 0.020 . 235 122 25 ASP HB3 H 2.709 0.020 . 236 122 25 ASP C C 176.205 0.400 . 237 122 25 ASP CA C 57.204 0.400 . 238 122 25 ASP CB C 40.240 0.400 . 239 122 25 ASP N N 122.490 0.400 . 240 123 26 ASP H H 7.653 0.020 . 241 123 26 ASP HA H 4.557 0.020 . 242 123 26 ASP HB2 H 2.600 0.020 . 243 123 26 ASP HB3 H 3.090 0.020 . 244 123 26 ASP C C 177.602 0.400 . 245 123 26 ASP CA C 52.927 0.400 . 246 123 26 ASP CB C 40.286 0.400 . 247 123 26 ASP N N 115.496 0.400 . 248 124 27 GLY H H 8.245 0.020 . 249 124 27 GLY HA2 H 3.996 0.020 . 250 124 27 GLY HA3 H 4.368 0.020 . 251 124 27 GLY C C 175.375 0.400 . 252 124 27 GLY CA C 45.829 0.400 . 253 124 27 GLY N N 107.864 0.400 . 254 125 28 THR H H 7.915 0.020 . 255 125 28 THR HA H 4.852 0.020 . 256 125 28 THR HB H 3.970 0.020 . 257 125 28 THR HG2 H 0.716 0.020 . 258 125 28 THR C C 172.824 0.400 . 259 125 28 THR CA C 61.537 0.400 . 260 125 28 THR CB C 71.287 0.400 . 261 125 28 THR CG2 C 21.571 0.400 . 262 125 28 THR N N 113.335 0.400 . 263 126 29 VAL H H 8.445 0.020 . 264 126 29 VAL HA H 4.450 0.020 . 265 126 29 VAL HB H 1.520 0.020 . 266 126 29 VAL HG1 H 0.300 0.020 . 267 126 29 VAL HG2 H 0.505 0.020 . 268 126 29 VAL C C 174.883 0.400 . 269 126 29 VAL CA C 61.042 0.400 . 270 126 29 VAL CB C 35.491 0.400 . 271 126 29 VAL CG1 C 21.926 0.400 . 272 126 29 VAL CG2 C 20.840 0.400 . 273 126 29 VAL N N 117.114 0.400 . 274 127 30 LEU H H 8.566 0.020 . 275 127 30 LEU HA H 4.518 0.020 . 276 127 30 LEU HB2 H 1.746 0.020 . 277 127 30 LEU HB3 H 2.012 0.020 . 278 127 30 LEU HG H 1.655 0.020 . 279 127 30 LEU HD1 H 0.835 0.020 . 280 127 30 LEU HD2 H 0.852 0.020 . 281 127 30 LEU C C 179.029 0.400 . 282 127 30 LEU CA C 55.335 0.400 . 283 127 30 LEU CB C 40.697 0.400 . 284 127 30 LEU CG C 27.288 0.400 . 285 127 30 LEU CD1 C 25.279 0.400 . 286 127 30 LEU CD2 C 23.276 0.400 . 287 127 30 LEU N N 126.814 0.400 . 288 128 31 LEU H H 8.715 0.020 . 289 128 31 LEU HA H 4.014 0.020 . 290 128 31 LEU HB2 H 1.104 0.020 . 291 128 31 LEU HB3 H 1.932 0.020 . 292 128 31 LEU HG H 1.702 0.020 . 293 128 31 LEU HD1 H 0.918 0.020 . 294 128 31 LEU HD2 H 0.669 0.020 . 295 128 31 LEU C C 178.631 0.400 . 296 128 31 LEU CA C 58.430 0.400 . 297 128 31 LEU CB C 41.035 0.400 . 298 128 31 LEU CG C 26.739 0.400 . 299 128 31 LEU CD1 C 26.132 0.400 . 300 128 31 LEU CD2 C 21.707 0.400 . 301 128 31 LEU N N 125.525 0.400 . 302 129 32 SER H H 8.722 0.020 . 303 129 32 SER HA H 4.455 0.020 . 304 129 32 SER HB2 H 3.788 0.020 . 305 129 32 SER HB3 H 3.929 0.020 . 306 129 32 SER C C 176.776 0.400 . 307 129 32 SER CA C 60.322 0.400 . 308 129 32 SER CB C 61.924 0.400 . 309 129 32 SER N N 112.498 0.400 . 310 130 33 THR H H 7.513 0.020 . 311 130 33 THR HA H 4.015 0.020 . 312 130 33 THR HB H 4.419 0.020 . 313 130 33 THR HG2 H 1.308 0.020 . 314 130 33 THR C C 176.307 0.400 . 315 130 33 THR CA C 65.437 0.400 . 316 130 33 THR CB C 67.722 0.400 . 317 130 33 THR CG2 C 23.519 0.400 . 318 130 33 THR N N 121.762 0.400 . 319 131 34 VAL H H 7.300 0.020 . 320 131 34 VAL HA H 3.599 0.020 . 321 131 34 VAL HB H 2.492 0.020 . 322 131 34 VAL HG1 H 0.808 0.020 . 323 131 34 VAL HG2 H 0.808 0.020 . 324 131 34 VAL C C 178.940 0.400 . 325 131 34 VAL CA C 66.813 0.400 . 326 131 34 VAL CB C 31.792 0.400 . 327 131 34 VAL CG1 C 21.966 0.400 . 328 131 34 VAL N N 121.346 0.400 . 329 132 35 THR H H 9.199 0.020 . 330 132 35 THR HA H 4.281 0.020 . 331 132 35 THR HB H 4.467 0.020 . 332 132 35 THR HG2 H 1.393 0.020 . 333 132 35 THR C C 176.404 0.400 . 334 132 35 THR CA C 64.335 0.400 . 335 132 35 THR CB C 68.917 0.400 . 336 132 35 THR CG2 C 23.174 0.400 . 337 132 35 THR N N 112.599 0.400 . 338 133 36 ALA H H 7.312 0.020 . 339 133 36 ALA HA H 4.093 0.020 . 340 133 36 ALA HB H 1.488 0.020 . 341 133 36 ALA C C 178.821 0.400 . 342 133 36 ALA CA C 54.577 0.400 . 343 133 36 ALA CB C 18.152 0.400 . 344 133 36 ALA N N 122.218 0.400 . 345 134 37 GLN H H 6.909 0.020 . 346 134 37 GLN HA H 4.128 0.020 . 347 134 37 GLN HB2 H 1.701 0.020 . 348 134 37 GLN HB3 H 1.701 0.020 . 349 134 37 GLN HG2 H 1.938 0.020 . 350 134 37 GLN HG3 H 1.938 0.020 . 351 134 37 GLN HE21 H 7.414 0.020 . 352 134 37 GLN HE22 H 6.775 0.020 . 353 134 37 GLN C C 174.869 0.400 . 354 134 37 GLN CA C 55.348 0.400 . 355 134 37 GLN CB C 29.430 0.400 . 356 134 37 GLN CG C 32.897 0.400 . 357 134 37 GLN N N 113.170 0.400 . 358 134 37 GLN NE2 N 113.123 0.400 . 359 135 38 PHE H H 8.339 0.020 . 360 135 38 PHE HA H 4.976 0.020 . 361 135 38 PHE HB2 H 3.304 0.020 . 362 135 38 PHE HB3 H 3.304 0.020 . 363 135 38 PHE HD1 H 6.974 0.020 . 364 135 38 PHE HD2 H 7.024 0.020 . 365 135 38 PHE HE1 H 7.247 0.020 . 366 135 38 PHE HE2 H 7.118 0.020 . 367 135 38 PHE HZ H 7.241 0.020 . 368 135 38 PHE CA C 55.003 0.400 . 369 135 38 PHE CB C 38.936 0.400 . 370 135 38 PHE CD1 C 133.009 0.400 . 371 135 38 PHE CD2 C 132.976 0.400 . 372 135 38 PHE CE1 C 132.748 0.400 . 373 135 38 PHE CE2 C 130.774 0.400 . 374 135 38 PHE CZ C 128.990 0.400 . 375 135 38 PHE N N 118.310 0.400 . 376 136 39 PRO HA H 4.519 0.020 . 377 136 39 PRO HB2 H 1.937 0.020 . 378 136 39 PRO HB3 H 2.315 0.020 . 379 136 39 PRO HG2 H 2.009 0.020 . 380 136 39 PRO HG3 H 2.009 0.020 . 381 136 39 PRO HD2 H 3.273 0.020 . 382 136 39 PRO HD3 H 3.696 0.020 . 383 136 39 PRO C C 178.427 0.400 . 384 136 39 PRO CA C 64.575 0.400 . 385 136 39 PRO CB C 31.321 0.400 . 386 136 39 PRO CG C 27.676 0.400 . 387 136 39 PRO CD C 49.991 0.400 . 388 137 40 GLY H H 8.681 0.020 . 389 137 40 GLY HA2 H 3.679 0.020 . 390 137 40 GLY HA3 H 4.432 0.020 . 391 137 40 GLY C C 174.677 0.400 . 392 137 40 GLY CA C 44.846 0.400 . 393 137 40 GLY N N 111.126 0.400 . 394 138 41 ALA H H 8.095 0.020 . 395 138 41 ALA HA H 4.247 0.020 . 396 138 41 ALA HB H 1.259 0.020 . 397 138 41 ALA C C 177.498 0.400 . 398 138 41 ALA CA C 53.358 0.400 . 399 138 41 ALA CB C 20.135 0.400 . 400 138 41 ALA N N 122.782 0.400 . 401 139 42 CYS H H 8.998 0.020 . 402 139 42 CYS HA H 4.947 0.020 . 403 139 42 CYS HB2 H 3.384 0.020 . 404 139 42 CYS HB3 H 2.529 0.020 . 405 139 42 CYS C C 173.473 0.400 . 406 139 42 CYS CA C 56.283 0.400 . 407 139 42 CYS CB C 30.763 0.400 . 408 139 42 CYS N N 113.183 0.400 . 409 140 43 GLY H H 7.306 0.020 . 410 140 43 GLY HA2 H 3.798 0.020 . 411 140 43 GLY HA3 H 4.209 0.020 . 412 140 43 GLY C C 170.318 0.400 . 413 140 43 GLY CA C 45.154 0.400 . 414 140 43 GLY N N 105.002 0.400 . 415 141 44 LEU H H 8.378 0.020 . 416 141 44 LEU HA H 5.487 0.020 . 417 141 44 LEU HB2 H 1.570 0.020 . 418 141 44 LEU HB3 H 1.632 0.020 . 419 141 44 LEU HG H 1.451 0.020 . 420 141 44 LEU HD1 H 0.795 0.020 . 421 141 44 LEU HD2 H 0.595 0.020 . 422 141 44 LEU C C 176.052 0.400 . 423 141 44 LEU CA C 53.417 0.400 . 424 141 44 LEU CB C 48.429 0.400 . 425 141 44 LEU CG C 27.278 0.400 . 426 141 44 LEU CD1 C 24.195 0.400 . 427 141 44 LEU CD2 C 26.100 0.400 . 428 141 44 LEU N N 116.135 0.400 . 429 142 45 ARG H H 9.448 0.020 . 430 142 45 ARG HA H 5.671 0.020 . 431 142 45 ARG HB2 H 1.497 0.020 . 432 142 45 ARG HB3 H 1.966 0.020 . 433 142 45 ARG HG2 H 1.363 0.020 . 434 142 45 ARG HG3 H 1.363 0.020 . 435 142 45 ARG HD2 H 2.909 0.020 . 436 142 45 ARG HD3 H 3.109 0.020 . 437 142 45 ARG C C 172.856 0.400 . 438 142 45 ARG CA C 54.397 0.400 . 439 142 45 ARG CB C 33.825 0.400 . 440 142 45 ARG CG C 25.171 0.400 . 441 142 45 ARG CD C 43.486 0.400 . 442 142 45 ARG N N 120.334 0.400 . 443 143 46 TYR H H 9.177 0.020 . 444 143 46 TYR HA H 4.920 0.020 . 445 143 46 TYR HB2 H 2.462 0.020 . 446 143 46 TYR HB3 H 2.830 0.020 . 447 143 46 TYR HD1 H 6.804 0.020 . 448 143 46 TYR HD2 H 6.804 0.020 . 449 143 46 TYR HE1 H 6.601 0.020 . 450 143 46 TYR HE2 H 6.601 0.020 . 451 143 46 TYR C C 172.580 0.400 . 452 143 46 TYR CA C 55.827 0.400 . 453 143 46 TYR CB C 40.891 0.400 . 454 143 46 TYR CD1 C 134.679 0.400 . 455 143 46 TYR CE1 C 116.685 0.400 . 456 143 46 TYR N N 116.926 0.400 . 457 144 47 ARG H H 9.213 0.020 . 458 144 47 ARG HA H 4.172 0.020 . 459 144 47 ARG HG2 H 1.708 0.020 . 460 144 47 ARG HG3 H 1.708 0.020 . 461 144 47 ARG C C 175.555 0.400 . 462 144 47 ARG CA C 55.617 0.400 . 463 144 47 ARG CG C 25.089 0.400 . 464 144 47 ARG N N 122.286 0.400 . 465 145 48 ASN H H 8.600 0.020 . 466 145 48 ASN HA H 4.890 0.020 . 467 145 48 ASN HB2 H 2.233 0.020 . 468 145 48 ASN HB3 H 3.343 0.020 . 469 145 48 ASN CA C 50.811 0.400 . 470 145 48 ASN CB C 39.045 0.400 . 471 145 48 ASN N N 127.987 0.400 . 472 146 49 PRO HA H 4.308 0.020 . 473 146 49 PRO HB2 H 2.031 0.020 . 474 146 49 PRO HB3 H 2.358 0.020 . 475 146 49 PRO HG2 H 2.147 0.020 . 476 146 49 PRO HG3 H 2.126 0.020 . 477 146 49 PRO HD2 H 3.974 0.020 . 478 146 49 PRO HD3 H 4.259 0.020 . 479 146 49 PRO C C 177.566 0.400 . 480 146 49 PRO CA C 64.621 0.400 . 481 146 49 PRO CB C 32.287 0.400 . 482 146 49 PRO CG C 27.481 0.400 . 483 146 49 PRO CD C 50.889 0.400 . 484 147 50 VAL H H 7.913 0.020 . 485 147 50 VAL HA H 3.880 0.020 . 486 147 50 VAL HB H 2.055 0.020 . 487 147 50 VAL HG1 H 0.997 0.020 . 488 147 50 VAL HG2 H 0.904 0.020 . 489 147 50 VAL C C 176.893 0.400 . 490 147 50 VAL CA C 64.786 0.400 . 491 147 50 VAL CB C 32.002 0.400 . 492 147 50 VAL CG1 C 21.739 0.400 . 493 147 50 VAL CG2 C 21.067 0.400 . 494 147 50 VAL N N 116.666 0.400 . 495 148 51 SER H H 6.898 0.020 . 496 148 51 SER HA H 4.421 0.020 . 497 148 51 SER HB2 H 3.713 0.020 . 498 148 51 SER HB3 H 4.058 0.020 . 499 148 51 SER C C 175.335 0.400 . 500 148 51 SER CA C 58.069 0.400 . 501 148 51 SER CB C 65.221 0.400 . 502 148 51 SER N N 112.017 0.400 . 503 149 52 GLN H H 8.381 0.020 . 504 149 52 GLN HA H 3.785 0.020 . 505 149 52 GLN HB2 H 2.392 0.020 . 506 149 52 GLN HB3 H 2.392 0.020 . 507 149 52 GLN HG2 H 2.151 0.020 . 508 149 52 GLN HG3 H 2.303 0.020 . 509 149 52 GLN HE21 H 7.301 0.020 . 510 149 52 GLN HE22 H 6.738 0.020 . 511 149 52 GLN C C 174.941 0.400 . 512 149 52 GLN CA C 57.799 0.400 . 513 149 52 GLN CB C 26.031 0.400 . 514 149 52 GLN CG C 33.812 0.400 . 515 149 52 GLN N N 114.556 0.400 . 516 149 52 GLN NE2 N 112.847 0.400 . 517 150 53 CYS H H 7.845 0.020 . 518 150 53 CYS HA H 4.598 0.020 . 519 150 53 CYS HB2 H 2.936 0.020 . 520 150 53 CYS HB3 H 2.679 0.020 . 521 150 53 CYS C C 174.234 0.400 . 522 150 53 CYS CA C 58.363 0.400 . 523 150 53 CYS CB C 28.809 0.400 . 524 150 53 CYS N N 118.650 0.400 . 525 151 54 MET H H 9.027 0.020 . 526 151 54 MET HA H 4.959 0.020 . 527 151 54 MET HB2 H 2.508 0.020 . 528 151 54 MET HB3 H 2.508 0.020 . 529 151 54 MET HE H 1.809 0.020 . 530 151 54 MET C C 175.199 0.400 . 531 151 54 MET CA C 54.743 0.400 . 532 151 54 MET CB C 32.299 0.400 . 533 151 54 MET CE C 16.222 0.400 . 534 151 54 MET N N 121.450 0.400 . 535 152 55 ARG H H 9.225 0.020 . 536 152 55 ARG HA H 5.104 0.020 . 537 152 55 ARG HB2 H 0.979 0.020 . 538 152 55 ARG HB3 H 1.040 0.020 . 539 152 55 ARG HD2 H 2.805 0.020 . 540 152 55 ARG HD3 H 2.805 0.020 . 541 152 55 ARG C C 175.422 0.400 . 542 152 55 ARG CA C 53.651 0.400 . 543 152 55 ARG CB C 33.525 0.400 . 544 152 55 ARG CD C 43.497 0.400 . 545 152 55 ARG N N 122.465 0.400 . 546 153 56 GLY H H 8.930 0.020 . 547 153 56 GLY HA2 H 3.755 0.020 . 548 153 56 GLY HA3 H 3.576 0.020 . 549 153 56 GLY C C 172.914 0.400 . 550 153 56 GLY CA C 45.119 0.400 . 551 153 56 GLY N N 107.394 0.400 . 552 154 57 VAL H H 7.287 0.020 . 553 154 57 VAL HA H 4.376 0.020 . 554 154 57 VAL HB H 2.109 0.020 . 555 154 57 VAL HG1 H 1.330 0.020 . 556 154 57 VAL HG2 H 1.258 0.020 . 557 154 57 VAL C C 177.423 0.400 . 558 154 57 VAL CA C 61.910 0.400 . 559 154 57 VAL CB C 33.212 0.400 . 560 154 57 VAL CG1 C 22.796 0.400 . 561 154 57 VAL CG2 C 23.943 0.400 . 562 154 57 VAL N N 120.025 0.400 . 563 155 58 ARG H H 9.459 0.020 . 564 155 58 ARG HA H 3.959 0.020 . 565 155 58 ARG HB2 H 1.738 0.020 . 566 155 58 ARG HB3 H 1.738 0.020 . 567 155 58 ARG HG2 H 1.374 0.020 . 568 155 58 ARG HG3 H 1.374 0.020 . 569 155 58 ARG HD2 H 3.007 0.020 . 570 155 58 ARG HD3 H 3.179 0.020 . 571 155 58 ARG C C 173.360 0.400 . 572 155 58 ARG CA C 59.244 0.400 . 573 155 58 ARG CB C 31.514 0.400 . 574 155 58 ARG CG C 27.582 0.400 . 575 155 58 ARG CD C 43.329 0.400 . 576 155 58 ARG N N 131.897 0.400 . 577 156 59 LEU H H 7.455 0.020 . 578 156 59 LEU HA H 5.188 0.020 . 579 156 59 LEU HB2 H 1.249 0.020 . 580 156 59 LEU HB3 H 1.800 0.020 . 581 156 59 LEU HG H 1.487 0.020 . 582 156 59 LEU HD1 H 0.749 0.020 . 583 156 59 LEU HD2 H 1.010 0.020 . 584 156 59 LEU C C 174.453 0.400 . 585 156 59 LEU CA C 54.012 0.400 . 586 156 59 LEU CB C 45.117 0.400 . 587 156 59 LEU CG C 27.911 0.400 . 588 156 59 LEU CD1 C 24.144 0.400 . 589 156 59 LEU CD2 C 27.450 0.400 . 590 156 59 LEU N N 126.127 0.400 . 591 157 60 VAL H H 9.141 0.020 . 592 157 60 VAL HA H 4.225 0.020 . 593 157 60 VAL HB H 2.058 0.020 . 594 157 60 VAL HG1 H 0.916 0.020 . 595 157 60 VAL HG2 H 0.761 0.020 . 596 157 60 VAL C C 175.856 0.400 . 597 157 60 VAL CA C 60.993 0.400 . 598 157 60 VAL CB C 34.036 0.400 . 599 157 60 VAL CG1 C 20.572 0.400 . 600 157 60 VAL CG2 C 20.091 0.400 . 601 157 60 VAL N N 127.208 0.400 . 602 158 61 GLU H H 9.597 0.020 . 603 158 61 GLU HA H 3.885 0.020 . 604 158 61 GLU HB2 H 2.261 0.020 . 605 158 61 GLU HB3 H 2.049 0.020 . 606 158 61 GLU HG2 H 2.348 0.020 . 607 158 61 GLU HG3 H 2.348 0.020 . 608 158 61 GLU C C 176.077 0.400 . 609 158 61 GLU CA C 57.205 0.400 . 610 158 61 GLU CB C 27.832 0.400 . 611 158 61 GLU CG C 36.443 0.400 . 612 158 61 GLU N N 128.388 0.400 . 613 159 62 GLY H H 8.268 0.020 . 614 159 62 GLY HA2 H 3.599 0.020 . 615 159 62 GLY HA3 H 4.215 0.020 . 616 159 62 GLY C C 173.370 0.400 . 617 159 62 GLY CA C 45.960 0.400 . 618 159 62 GLY N N 102.421 0.400 . 619 160 63 ILE H H 8.253 0.020 . 620 160 63 ILE HA H 4.237 0.020 . 621 160 63 ILE HB H 2.230 0.020 . 622 160 63 ILE HG12 H 1.062 0.020 . 623 160 63 ILE HG13 H 1.585 0.020 . 624 160 63 ILE HG2 H 0.595 0.020 . 625 160 63 ILE HD1 H 0.863 0.020 . 626 160 63 ILE C C 175.015 0.400 . 627 160 63 ILE CA C 61.595 0.400 . 628 160 63 ILE CB C 38.781 0.400 . 629 160 63 ILE CG1 C 27.151 0.400 . 630 160 63 ILE CG2 C 18.101 0.400 . 631 160 63 ILE CD1 C 12.550 0.400 . 632 160 63 ILE N N 123.514 0.400 . 633 161 64 LEU H H 9.323 0.020 . 634 161 64 LEU HA H 5.302 0.020 . 635 161 64 LEU HB2 H 1.349 0.020 . 636 161 64 LEU HB3 H 2.314 0.020 . 637 161 64 LEU HD1 H 0.910 0.020 . 638 161 64 LEU HD2 H 0.660 0.020 . 639 161 64 LEU C C 175.995 0.400 . 640 161 64 LEU CA C 54.249 0.400 . 641 161 64 LEU CB C 42.039 0.400 . 642 161 64 LEU CD1 C 26.520 0.400 . 643 161 64 LEU CD2 C 26.095 0.400 . 644 161 64 LEU N N 129.228 0.400 . 645 162 65 HIS H H 8.006 0.020 . 646 162 65 HIS HA H 4.678 0.020 . 647 162 65 HIS HB2 H 2.669 0.020 . 648 162 65 HIS HB3 H 2.953 0.020 . 649 162 65 HIS HD2 H 6.989 0.020 . 650 162 65 HIS HE1 H 8.271 0.020 . 651 162 65 HIS C C 172.947 0.400 . 652 162 65 HIS CA C 54.328 0.400 . 653 162 65 HIS CB C 32.969 0.400 . 654 162 65 HIS CD2 C 118.120 0.400 . 655 162 65 HIS CE1 C 137.627 0.400 . 656 162 65 HIS N N 119.907 0.400 . 657 163 66 ALA H H 8.395 0.020 . 658 163 66 ALA HA H 1.922 0.020 . 659 163 66 ALA HB H -0.026 0.020 . 660 163 66 ALA CA C 49.944 0.400 . 661 163 66 ALA CB C 16.102 0.400 . 662 163 66 ALA N N 125.987 0.400 . 663 164 67 PRO HA H 4.375 0.020 . 664 164 67 PRO HB2 H 2.430 0.020 . 665 164 67 PRO HB3 H 1.749 0.020 . 666 164 67 PRO HG2 H 1.820 0.020 . 667 164 67 PRO HG3 H 2.010 0.020 . 668 164 67 PRO HD2 H 2.543 0.020 . 669 164 67 PRO HD3 H 2.970 0.020 . 670 164 67 PRO C C 176.102 0.400 . 671 164 67 PRO CA C 62.327 0.400 . 672 164 67 PRO CB C 32.394 0.400 . 673 164 67 PRO CG C 28.200 0.400 . 674 164 67 PRO CD C 50.799 0.400 . 675 165 68 ASP H H 8.380 0.020 . 676 165 68 ASP HA H 4.133 0.020 . 677 165 68 ASP HB2 H 2.612 0.020 . 678 165 68 ASP HB3 H 2.703 0.020 . 679 165 68 ASP C C 176.996 0.400 . 680 165 68 ASP CA C 57.568 0.400 . 681 165 68 ASP CB C 40.403 0.400 . 682 165 68 ASP N N 121.383 0.400 . 683 166 69 ALA H H 8.113 0.020 . 684 166 69 ALA HA H 4.249 0.020 . 685 166 69 ALA HB H 1.405 0.020 . 686 166 69 ALA C C 177.501 0.400 . 687 166 69 ALA CA C 52.766 0.400 . 688 166 69 ALA CB C 18.715 0.400 . 689 166 69 ALA N N 118.849 0.400 . 690 167 70 GLY H H 7.937 0.020 . 691 167 70 GLY HA2 H 3.364 0.020 . 692 167 70 GLY HA3 H 4.401 0.020 . 693 167 70 GLY C C 172.819 0.400 . 694 167 70 GLY CA C 43.392 0.400 . 695 167 70 GLY N N 108.037 0.400 . 696 168 71 TRP H H 8.723 0.020 . 697 168 71 TRP HA H 4.495 0.020 . 698 168 71 TRP HB2 H 3.052 0.020 . 699 168 71 TRP HB3 H 3.253 0.020 . 700 168 71 TRP HD1 H 7.237 0.020 . 701 168 71 TRP HE1 H 10.073 0.020 . 702 168 71 TRP HE3 H 6.058 0.020 . 703 168 71 TRP HZ2 H 6.971 0.020 . 704 168 71 TRP HZ3 H 6.907 0.020 . 705 168 71 TRP HH2 H 6.362 0.020 . 706 168 71 TRP C C 180.487 0.400 . 707 168 71 TRP CA C 58.733 0.400 . 708 168 71 TRP CB C 30.539 0.400 . 709 168 71 TRP CD1 C 128.226 0.400 . 710 168 71 TRP CE3 C 120.279 0.400 . 711 168 71 TRP CZ2 C 114.282 0.400 . 712 168 71 TRP CZ3 C 121.507 0.400 . 713 168 71 TRP CH2 C 122.788 0.400 . 714 168 71 TRP N N 120.707 0.400 . 715 168 71 TRP NE1 N 127.872 0.400 . 716 169 72 GLY H H 8.722 0.020 . 717 169 72 GLY HA2 H 3.888 0.020 . 718 169 72 GLY HA3 H 3.888 0.020 . 719 169 72 GLY C C 173.912 0.400 . 720 169 72 GLY CA C 45.958 0.400 . 721 169 72 GLY N N 103.578 0.400 . 722 170 73 ASN H H 8.805 0.020 . 723 170 73 ASN HA H 5.047 0.020 . 724 170 73 ASN HB2 H 2.764 0.020 . 725 170 73 ASN HB3 H 2.941 0.020 . 726 170 73 ASN HD21 H 7.569 0.020 . 727 170 73 ASN HD22 H 6.870 0.020 . 728 170 73 ASN C C 175.340 0.400 . 729 170 73 ASN CA C 52.087 0.400 . 730 170 73 ASN CB C 38.573 0.400 . 731 170 73 ASN N N 120.144 0.400 . 732 170 73 ASN ND2 N 111.780 0.400 . 733 171 74 LEU H H 6.922 0.020 . 734 171 74 LEU HA H 4.155 0.020 . 735 171 74 LEU HB2 H 1.025 0.020 . 736 171 74 LEU HB3 H 1.463 0.020 . 737 171 74 LEU HG H 1.652 0.020 . 738 171 74 LEU HD1 H 0.879 0.020 . 739 171 74 LEU HD2 H 0.721 0.020 . 740 171 74 LEU C C 174.131 0.400 . 741 171 74 LEU CA C 54.865 0.400 . 742 171 74 LEU CB C 41.575 0.400 . 743 171 74 LEU CG C 27.302 0.400 . 744 171 74 LEU CD1 C 22.991 0.400 . 745 171 74 LEU CD2 C 25.699 0.400 . 746 171 74 LEU N N 119.005 0.400 . 747 172 75 VAL H H 7.791 0.020 . 748 172 75 VAL HA H 4.093 0.020 . 749 172 75 VAL HB H 1.841 0.020 . 750 172 75 VAL HG1 H 0.894 0.020 . 751 172 75 VAL HG2 H 0.792 0.020 . 752 172 75 VAL C C 174.229 0.400 . 753 172 75 VAL CA C 62.482 0.400 . 754 172 75 VAL CB C 32.334 0.400 . 755 172 75 VAL CG1 C 21.812 0.400 . 756 172 75 VAL CG2 C 22.587 0.400 . 757 172 75 VAL N N 118.046 0.400 . 758 173 76 TYR H H 8.908 0.020 . 759 173 76 TYR HA H 4.714 0.020 . 760 173 76 TYR HB2 H 2.715 0.020 . 761 173 76 TYR HB3 H 2.975 0.020 . 762 173 76 TYR HD1 H 6.720 0.020 . 763 173 76 TYR HD2 H 6.720 0.020 . 764 173 76 TYR HE1 H 6.735 0.020 . 765 173 76 TYR HE2 H 6.735 0.020 . 766 173 76 TYR C C 174.228 0.400 . 767 173 76 TYR CA C 57.890 0.400 . 768 173 76 TYR CB C 40.212 0.400 . 769 173 76 TYR CD1 C 132.995 0.400 . 770 173 76 TYR CE1 C 118.559 0.400 . 771 173 76 TYR N N 127.331 0.400 . 772 174 77 VAL H H 9.642 0.020 . 773 174 77 VAL HA H 4.741 0.020 . 774 174 77 VAL HB H 1.664 0.020 . 775 174 77 VAL HG1 H 0.703 0.020 . 776 174 77 VAL HG2 H 0.703 0.020 . 777 174 77 VAL C C 176.748 0.400 . 778 174 77 VAL CA C 60.067 0.400 . 779 174 77 VAL CB C 33.573 0.400 . 780 174 77 VAL CG1 C 21.262 0.400 . 781 174 77 VAL N N 123.513 0.400 . 782 175 78 VAL H H 7.866 0.020 . 783 175 78 VAL HA H 4.078 0.020 . 784 175 78 VAL HB H 1.333 0.020 . 785 175 78 VAL HG1 H 0.158 0.020 . 786 175 78 VAL HG2 H 0.167 0.020 . 787 175 78 VAL C C 174.369 0.400 . 788 175 78 VAL CA C 62.183 0.400 . 789 175 78 VAL CB C 32.792 0.400 . 790 175 78 VAL CG1 C 22.243 0.400 . 791 175 78 VAL CG2 C 20.463 0.400 . 792 175 78 VAL N N 122.071 0.400 . 793 176 79 ASN H H 7.754 0.020 . 794 176 79 ASN HA H 4.890 0.020 . 795 176 79 ASN HB2 H 2.078 0.020 . 796 176 79 ASN HB3 H 2.322 0.020 . 797 176 79 ASN HD21 H 7.175 0.020 . 798 176 79 ASN HD22 H 6.263 0.020 . 799 176 79 ASN C C 172.816 0.400 . 800 176 79 ASN CA C 51.021 0.400 . 801 176 79 ASN CB C 40.847 0.400 . 802 176 79 ASN N N 121.313 0.400 . 803 176 79 ASN ND2 N 110.969 0.400 . 804 177 80 TYR H H 8.135 0.020 . 805 177 80 TYR HA H 5.139 0.020 . 806 177 80 TYR HB2 H 2.451 0.020 . 807 177 80 TYR HB3 H 2.451 0.020 . 808 177 80 TYR HD1 H 6.720 0.020 . 809 177 80 TYR HD2 H 6.720 0.020 . 810 177 80 TYR HE1 H 6.735 0.020 . 811 177 80 TYR HE2 H 6.735 0.020 . 812 177 80 TYR CA C 55.629 0.400 . 813 177 80 TYR CB C 40.593 0.400 . 814 177 80 TYR CD1 C 132.995 0.400 . 815 177 80 TYR CE1 C 118.559 0.400 . 816 177 80 TYR N N 121.145 0.400 . 817 178 81 PRO HA H 4.483 0.020 . 818 178 81 PRO HB2 H 2.356 0.020 . 819 178 81 PRO HB3 H 2.036 0.020 . 820 178 81 PRO HG2 H 2.221 0.020 . 821 178 81 PRO HG3 H 1.995 0.020 . 822 178 81 PRO HD2 H 3.983 0.020 . 823 178 81 PRO HD3 H 3.608 0.020 . 824 178 81 PRO C C 176.536 0.400 . 825 178 81 PRO CA C 62.625 0.400 . 826 178 81 PRO CB C 31.921 0.400 . 827 178 81 PRO CG C 27.755 0.400 . 828 178 81 PRO CD C 50.835 0.400 . 829 179 82 LYS H H 8.700 0.020 . 830 179 82 LYS HA H 4.307 0.020 . 831 179 82 LYS HB2 H 1.890 0.020 . 832 179 82 LYS HB3 H 1.787 0.020 . 833 179 82 LYS HG2 H 1.481 0.020 . 834 179 82 LYS HG3 H 1.481 0.020 . 835 179 82 LYS HD2 H 1.679 0.020 . 836 179 82 LYS HD3 H 1.679 0.020 . 837 179 82 LYS HE2 H 3.048 0.020 . 838 179 82 LYS HE3 H 3.048 0.020 . 839 179 82 LYS C C 175.746 0.400 . 840 179 82 LYS CA C 56.459 0.400 . 841 179 82 LYS CB C 33.233 0.400 . 842 179 82 LYS CG C 24.832 0.400 . 843 179 82 LYS CD C 29.043 0.400 . 844 179 82 LYS CE C 42.208 0.400 . 845 179 82 LYS N N 122.445 0.400 . 846 180 83 ASP H H 7.921 0.020 . 847 180 83 ASP HA H 4.388 0.020 . 848 180 83 ASP HB2 H 2.736 0.020 . 849 180 83 ASP HB3 H 2.639 0.020 . 850 180 83 ASP CA C 55.619 0.400 . 851 180 83 ASP CB C 42.062 0.400 . 852 180 83 ASP N N 126.120 0.400 . stop_ save_ save_assigned_chemical_shifts_2 _Saveframe_category assigned_chemical_shifts _Details ; The ambiguity code for most assignments is 1; the assignments are not stereo-specific. The ambiguity code will be 2 for all geminal atoms or geminal methyls, and 3 for all aromatic side-chains. ; loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D Filtered 1H-13C NOESY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' hbCBcgcdceHE hbCBcgcdHD '3D HCCH-COSY' '3D HBHA(CO)NH' '3D CBCA(CO)NH' '3D HNCA' '3D CCH-TOCSY' '3D 1H-13C NOESY aromatic' '3D Filtered 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 $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 1 4 MET H H 8.410 0.020 . 2 1 4 MET HA H 4.537 0.020 . 3 1 4 MET HB2 H 2.026 0.020 . 4 1 4 MET HB3 H 2.125 0.020 . 5 1 4 MET HE H 2.082 0.020 . 6 1 4 MET C C 175.978 0.400 . 7 1 4 MET CA C 55.483 0.400 . 8 1 4 MET CB C 31.980 0.400 . 9 1 4 MET CE C 16.993 0.400 . 10 1 4 MET N N 120.644 0.400 . 11 2 5 SER H H 8.513 0.020 . 12 2 5 SER HA H 4.318 0.020 . 13 2 5 SER HB2 H 3.786 0.020 . 14 2 5 SER HB3 H 3.786 0.020 . 15 2 5 SER C C 174.127 0.400 . 16 2 5 SER CA C 58.920 0.400 . 17 2 5 SER CB C 63.746 0.400 . 18 2 5 SER N N 117.571 0.400 . 19 3 6 GLU H H 8.473 0.020 . 20 3 6 GLU HA H 4.399 0.020 . 21 3 6 GLU HB2 H 1.908 0.020 . 22 3 6 GLU HB3 H 2.031 0.020 . 23 3 6 GLU HG2 H 2.227 0.020 . 24 3 6 GLU HG3 H 2.227 0.020 . 25 3 6 GLU C C 175.142 0.400 . 26 3 6 GLU CA C 56.202 0.400 . 27 3 6 GLU CB C 31.681 0.400 . 28 3 6 GLU CG C 36.464 0.400 . 29 3 6 GLU N N 123.331 0.400 . 30 4 7 TYR H H 8.175 0.020 . 31 4 7 TYR HA H 5.055 0.020 . 32 4 7 TYR HB2 H 3.021 0.020 . 33 4 7 TYR HB3 H 3.021 0.020 . 34 4 7 TYR HD1 H 7.067 0.020 . 35 4 7 TYR HD2 H 7.067 0.020 . 36 4 7 TYR HE1 H 6.433 0.020 . 37 4 7 TYR HE2 H 6.685 0.020 . 38 4 7 TYR C C 174.858 0.400 . 39 4 7 TYR CA C 56.415 0.400 . 40 4 7 TYR CB C 40.840 0.400 . 41 4 7 TYR CD1 C 133.743 0.400 . 42 4 7 TYR CE1 C 118.008 0.400 . 43 4 7 TYR CE2 C 118.025 0.400 . 44 4 7 TYR N N 118.416 0.400 . 45 5 8 ILE H H 8.815 0.020 . 46 5 8 ILE HA H 4.612 0.020 . 47 5 8 ILE HB H 1.455 0.020 . 48 5 8 ILE HG12 H 0.177 0.020 . 49 5 8 ILE HG13 H 0.841 0.020 . 50 5 8 ILE HG2 H -0.190 0.020 . 51 5 8 ILE HD1 H -0.492 0.020 . 52 5 8 ILE C C 175.098 0.400 . 53 5 8 ILE CA C 59.183 0.400 . 54 5 8 ILE CB C 40.656 0.400 . 55 5 8 ILE CG1 C 26.047 0.400 . 56 5 8 ILE CG2 C 17.166 0.400 . 57 5 8 ILE CD1 C 13.899 0.400 . 58 5 8 ILE N N 115.981 0.400 . 59 6 9 ARG H H 8.762 0.020 . 60 6 9 ARG HA H 4.792 0.020 . 61 6 9 ARG C C 174.790 0.400 . 62 6 9 ARG CA C 56.266 0.400 . 63 6 9 ARG N N 123.747 0.400 . 64 7 10 VAL H H 8.966 0.020 . 65 7 10 VAL HA H 5.456 0.020 . 66 7 10 VAL HB H 1.835 0.020 . 67 7 10 VAL HG1 H 0.590 0.020 . 68 7 10 VAL HG2 H 0.862 0.020 . 69 7 10 VAL C C 173.729 0.400 . 70 7 10 VAL CA C 60.192 0.400 . 71 7 10 VAL CB C 35.373 0.400 . 72 7 10 VAL CG1 C 24.572 0.400 . 73 7 10 VAL CG2 C 22.900 0.400 . 74 7 10 VAL N N 123.105 0.400 . 75 8 11 THR H H 8.710 0.020 . 76 8 11 THR HA H 5.082 0.020 . 77 8 11 THR HB H 3.777 0.020 . 78 8 11 THR HG2 H 0.903 0.020 . 79 8 11 THR C C 171.932 0.400 . 80 8 11 THR CA C 58.136 0.400 . 81 8 11 THR CB C 71.994 0.400 . 82 8 11 THR CG2 C 20.743 0.400 . 83 8 11 THR N N 118.561 0.400 . 84 9 12 GLU H H 8.736 0.020 . 85 9 12 GLU HA H 4.344 0.020 . 86 9 12 GLU HB2 H 2.144 0.020 . 87 9 12 GLU HB3 H 2.267 0.020 . 88 9 12 GLU HG2 H 2.454 0.020 . 89 9 12 GLU HG3 H 2.454 0.020 . 90 9 12 GLU C C 175.821 0.400 . 91 9 12 GLU CA C 57.246 0.400 . 92 9 12 GLU CB C 30.852 0.400 . 93 9 12 GLU CG C 36.949 0.400 . 94 9 12 GLU N N 122.102 0.400 . 95 10 13 ASP H H 7.979 0.020 . 96 10 13 ASP HA H 4.640 0.020 . 97 10 13 ASP HB2 H 2.687 0.020 . 98 10 13 ASP HB3 H 2.594 0.020 . 99 10 13 ASP C C 176.318 0.400 . 100 10 13 ASP CA C 53.665 0.400 . 101 10 13 ASP CB C 44.555 0.400 . 102 10 13 ASP N N 119.363 0.400 . 103 11 14 GLU H H 9.265 0.020 . 104 11 14 GLU HA H 3.923 0.020 . 105 11 14 GLU HB2 H 1.967 0.020 . 106 11 14 GLU HB3 H 1.967 0.020 . 107 11 14 GLU HG2 H 2.151 0.020 . 108 11 14 GLU HG3 H 2.151 0.020 . 109 11 14 GLU C C 176.254 0.400 . 110 11 14 GLU CA C 59.658 0.400 . 111 11 14 GLU CB C 29.888 0.400 . 112 11 14 GLU CG C 37.112 0.400 . 113 11 14 GLU N N 125.850 0.400 . 114 12 15 ASN H H 9.046 0.020 . 115 12 15 ASN HA H 4.740 0.020 . 116 12 15 ASN HB2 H 2.682 0.020 . 117 12 15 ASN HB3 H 2.863 0.020 . 118 12 15 ASN HD21 H 7.936 0.020 . 119 12 15 ASN HD22 H 6.935 0.020 . 120 12 15 ASN C C 174.990 0.400 . 121 12 15 ASN CA C 54.079 0.400 . 122 12 15 ASN CB C 39.176 0.400 . 123 12 15 ASN N N 117.118 0.400 . 124 12 15 ASN ND2 N 115.201 0.400 . 125 13 16 ASP H H 8.101 0.020 . 126 13 16 ASP HA H 4.860 0.020 . 127 13 16 ASP HB2 H 2.827 0.020 . 128 13 16 ASP HB3 H 2.768 0.020 . 129 13 16 ASP C C 175.759 0.400 . 130 13 16 ASP CA C 53.112 0.400 . 131 13 16 ASP CB C 42.156 0.400 . 132 13 16 ASP N N 121.142 0.400 . 133 14 17 GLU H H 8.626 0.020 . 134 14 17 GLU HA H 4.513 0.020 . 135 14 17 GLU HB2 H 2.054 0.020 . 136 14 17 GLU HB3 H 2.054 0.020 . 137 14 17 GLU HG2 H 2.425 0.020 . 138 14 17 GLU HG3 H 2.425 0.020 . 139 14 17 GLU CA C 54.426 0.400 . 140 14 17 GLU CB C 30.322 0.400 . 141 14 17 GLU CG C 36.190 0.400 . 142 14 17 GLU N N 123.304 0.400 . 143 15 18 PRO HA H 4.751 0.020 . 144 15 18 PRO HB2 H 1.842 0.020 . 145 15 18 PRO HB3 H 1.987 0.020 . 146 15 18 PRO HG2 H 1.900 0.020 . 147 15 18 PRO HG3 H 2.021 0.020 . 148 15 18 PRO HD2 H 3.719 0.020 . 149 15 18 PRO HD3 H 4.087 0.020 . 150 15 18 PRO C C 175.462 0.400 . 151 15 18 PRO CA C 62.480 0.400 . 152 15 18 PRO CB C 33.529 0.400 . 153 15 18 PRO CG C 27.220 0.400 . 154 15 18 PRO CD C 51.096 0.400 . 155 16 19 ILE H H 9.264 0.020 . 156 16 19 ILE HA H 4.497 0.020 . 157 16 19 ILE HB H 1.835 0.020 . 158 16 19 ILE HG12 H 1.286 0.020 . 159 16 19 ILE HG13 H 1.476 0.020 . 160 16 19 ILE HG2 H 0.787 0.020 . 161 16 19 ILE HD1 H 0.626 0.020 . 162 16 19 ILE CA C 59.118 0.400 . 163 16 19 ILE CB C 40.103 0.400 . 164 16 19 ILE CG1 C 28.292 0.400 . 165 16 19 ILE CG2 C 16.935 0.400 . 166 16 19 ILE CD1 C 13.182 0.400 . 167 16 19 ILE N N 119.874 0.400 . 168 17 20 GLU H H 8.098 0.020 . 169 17 20 GLU HA H 4.809 0.020 . 170 17 20 GLU C C 175.685 0.400 . 171 17 20 GLU CA C 54.586 0.400 . 172 17 20 GLU N N 121.120 0.400 . 173 18 21 ILE H H 9.779 0.020 . 174 18 21 ILE HA H 4.168 0.020 . 175 18 21 ILE HB H 1.956 0.020 . 176 18 21 ILE HG12 H 1.209 0.020 . 177 18 21 ILE HG13 H 1.209 0.020 . 178 18 21 ILE HG2 H 0.678 0.020 . 179 18 21 ILE HD1 H 0.756 0.020 . 180 18 21 ILE CA C 54.299 0.400 . 181 18 21 ILE CB C 38.004 0.400 . 182 18 21 ILE CG1 C 26.602 0.400 . 183 18 21 ILE CG2 C 17.470 0.400 . 184 18 21 ILE CD1 C 11.540 0.400 . 185 18 21 ILE N N 126.200 0.400 . 186 19 22 PRO HA H 4.265 0.020 . 187 19 22 PRO HB2 H 1.803 0.020 . 188 19 22 PRO HB3 H 1.616 0.020 . 189 19 22 PRO HG2 H 1.572 0.020 . 190 19 22 PRO HG3 H 1.572 0.020 . 191 19 22 PRO C C 175.443 0.400 . 192 19 22 PRO CA C 62.539 0.400 . 193 19 22 PRO CB C 32.474 0.400 . 194 19 22 PRO CG C 28.002 0.400 . 195 20 23 SER H H 7.987 0.020 . 196 20 23 SER HA H 4.575 0.020 . 197 20 23 SER HB2 H 3.274 0.020 . 198 20 23 SER HB3 H 4.022 0.020 . 199 20 23 SER C C 174.666 0.400 . 200 20 23 SER CA C 56.623 0.400 . 201 20 23 SER CB C 65.691 0.400 . 202 20 23 SER N N 115.090 0.400 . 203 21 24 GLU H H 9.340 0.020 . 204 21 24 GLU HA H 4.161 0.020 . 205 21 24 GLU HB2 H 2.134 0.020 . 206 21 24 GLU HB3 H 2.224 0.020 . 207 21 24 GLU HG2 H 2.134 0.020 . 208 21 24 GLU HG3 H 2.134 0.020 . 209 21 24 GLU C C 178.921 0.400 . 210 21 24 GLU CA C 54.512 0.400 . 211 21 24 GLU CB C 31.363 0.400 . 212 21 24 GLU CG C 37.342 0.400 . 213 21 24 GLU N N 117.441 0.400 . 214 22 25 ASP H H 8.971 0.020 . 215 22 25 ASP HA H 4.273 0.020 . 216 22 25 ASP HB2 H 2.653 0.020 . 217 22 25 ASP HB3 H 2.653 0.020 . 218 22 25 ASP C C 176.413 0.400 . 219 22 25 ASP CA C 57.041 0.400 . 220 22 25 ASP CB C 40.092 0.400 . 221 22 25 ASP N N 122.495 0.400 . 222 23 26 ASP H H 7.607 0.020 . 223 23 26 ASP HA H 4.541 0.020 . 224 23 26 ASP HB2 H 2.571 0.020 . 225 23 26 ASP HB3 H 3.087 0.020 . 226 23 26 ASP C C 177.746 0.400 . 227 23 26 ASP CA C 52.855 0.400 . 228 23 26 ASP CB C 40.210 0.400 . 229 23 26 ASP N N 115.350 0.400 . 230 24 27 GLY H H 8.168 0.020 . 231 24 27 GLY HA2 H 3.932 0.020 . 232 24 27 GLY HA3 H 4.415 0.020 . 233 24 27 GLY C C 175.481 0.400 . 234 24 27 GLY CA C 45.779 0.400 . 235 24 27 GLY N N 108.005 0.400 . 236 25 28 THR H H 7.922 0.020 . 237 25 28 THR HA H 4.769 0.020 . 238 25 28 THR HB H 4.032 0.020 . 239 25 28 THR HG2 H 0.811 0.020 . 240 25 28 THR C C 172.606 0.400 . 241 25 28 THR CA C 61.897 0.400 . 242 25 28 THR CB C 70.978 0.400 . 243 25 28 THR CG2 C 21.754 0.400 . 244 25 28 THR N N 113.487 0.400 . 245 26 29 VAL H H 8.628 0.020 . 246 26 29 VAL HA H 4.357 0.020 . 247 26 29 VAL HB H 1.478 0.020 . 248 26 29 VAL HG1 H 0.103 0.020 . 249 26 29 VAL HG2 H 0.518 0.020 . 250 26 29 VAL C C 175.356 0.400 . 251 26 29 VAL CA C 61.282 0.400 . 252 26 29 VAL CB C 35.543 0.400 . 253 26 29 VAL CG1 C 21.648 0.400 . 254 26 29 VAL CG2 C 21.388 0.400 . 255 26 29 VAL N N 117.629 0.400 . 256 27 30 LEU H H 8.605 0.020 . 257 27 30 LEU HA H 4.571 0.020 . 258 27 30 LEU HB2 H 1.829 0.020 . 259 27 30 LEU HB3 H 1.989 0.020 . 260 27 30 LEU HG H 1.592 0.020 . 261 27 30 LEU HD1 H 0.862 0.020 . 262 27 30 LEU HD2 H 0.862 0.020 . 263 27 30 LEU C C 178.827 0.400 . 264 27 30 LEU CA C 54.959 0.400 . 265 27 30 LEU CB C 41.053 0.400 . 266 27 30 LEU CG C 26.828 0.400 . 267 27 30 LEU CD1 C 22.900 0.400 . 268 27 30 LEU N N 125.888 0.400 . 269 28 31 LEU H H 8.788 0.020 . 270 28 31 LEU HA H 4.018 0.020 . 271 28 31 LEU HB2 H 1.129 0.020 . 272 28 31 LEU HB3 H 1.989 0.020 . 273 28 31 LEU HG H 1.765 0.020 . 274 28 31 LEU HD1 H 0.967 0.020 . 275 28 31 LEU HD2 H 0.701 0.020 . 276 28 31 LEU C C 178.610 0.400 . 277 28 31 LEU CA C 58.356 0.400 . 278 28 31 LEU CB C 41.199 0.400 . 279 28 31 LEU CG C 26.650 0.400 . 280 28 31 LEU CD1 C 26.054 0.400 . 281 28 31 LEU CD2 C 21.716 0.400 . 282 28 31 LEU N N 125.578 0.400 . 283 29 32 SER H H 8.841 0.020 . 284 29 32 SER HA H 4.381 0.020 . 285 29 32 SER HB2 H 3.892 0.020 . 286 29 32 SER HB3 H 3.991 0.020 . 287 29 32 SER C C 176.851 0.400 . 288 29 32 SER CA C 60.766 0.400 . 289 29 32 SER CB C 62.199 0.400 . 290 29 32 SER N N 112.712 0.400 . 291 30 33 THR H H 7.439 0.020 . 292 30 33 THR HA H 4.097 0.020 . 293 30 33 THR HB H 4.521 0.020 . 294 30 33 THR HG2 H 1.417 0.020 . 295 30 33 THR C C 176.508 0.400 . 296 30 33 THR CA C 66.411 0.400 . 297 30 33 THR CB C 67.926 0.400 . 298 30 33 THR CG2 C 24.923 0.400 . 299 30 33 THR N N 120.885 0.400 . 300 31 34 VAL H H 7.486 0.020 . 301 31 34 VAL HA H 3.682 0.020 . 302 31 34 VAL HB H 2.555 0.020 . 303 31 34 VAL HG1 H 0.812 0.020 . 304 31 34 VAL HG2 H 0.851 0.020 . 305 31 34 VAL C C 179.208 0.400 . 306 31 34 VAL CA C 67.152 0.400 . 307 31 34 VAL CB C 31.846 0.400 . 308 31 34 VAL CG1 C 23.142 0.400 . 309 31 34 VAL CG2 C 21.488 0.400 . 310 31 34 VAL N N 121.599 0.400 . 311 32 35 THR H H 9.634 0.020 . 312 32 35 THR HA H 4.175 0.020 . 313 32 35 THR HB H 4.600 0.020 . 314 32 35 THR HG2 H 1.404 0.020 . 315 32 35 THR C C 176.020 0.400 . 316 32 35 THR CA C 64.371 0.400 . 317 32 35 THR CB C 68.933 0.400 . 318 32 35 THR CG2 C 23.351 0.400 . 319 32 35 THR N N 113.342 0.400 . 320 33 36 ALA H H 7.221 0.020 . 321 33 36 ALA HA H 4.167 0.020 . 322 33 36 ALA HB H 1.737 0.020 . 323 33 36 ALA C C 177.990 0.400 . 324 33 36 ALA CA C 54.182 0.400 . 325 33 36 ALA CB C 19.484 0.400 . 326 33 36 ALA N N 122.578 0.400 . 327 34 37 GLN H H 6.986 0.020 . 328 34 37 GLN HA H 4.034 0.020 . 329 34 37 GLN HB2 H 1.701 0.020 . 330 34 37 GLN HB3 H 1.701 0.020 . 331 34 37 GLN HG2 H 1.915 0.020 . 332 34 37 GLN HG3 H 1.915 0.020 . 333 34 37 GLN HE21 H 7.717 0.020 . 334 34 37 GLN HE22 H 7.197 0.020 . 335 34 37 GLN C C 174.681 0.400 . 336 34 37 GLN CA C 54.115 0.400 . 337 34 37 GLN CB C 29.101 0.400 . 338 34 37 GLN CG C 32.320 0.400 . 339 34 37 GLN N N 110.198 0.400 . 340 34 37 GLN NE2 N 116.537 0.400 . 341 35 38 PHE H H 8.252 0.020 . 342 35 38 PHE HA H 4.934 0.020 . 343 35 38 PHE HB2 H 3.204 0.020 . 344 35 38 PHE HB3 H 3.204 0.020 . 345 35 38 PHE HD1 H 7.046 0.020 . 346 35 38 PHE HD2 H 7.046 0.020 . 347 35 38 PHE HE1 H 7.188 0.020 . 348 35 38 PHE HE2 H 7.124 0.020 . 349 35 38 PHE HZ H 7.345 0.020 . 350 35 38 PHE CA C 54.874 0.400 . 351 35 38 PHE CB C 39.520 0.400 . 352 35 38 PHE CD1 C 132.954 0.400 . 353 35 38 PHE CE1 C 132.758 0.400 . 354 35 38 PHE CE2 C 130.801 0.400 . 355 35 38 PHE CZ C 129.498 0.400 . 356 35 38 PHE N N 116.971 0.400 . 357 36 39 PRO HA H 4.542 0.020 . 358 36 39 PRO HB2 H 2.030 0.020 . 359 36 39 PRO HB3 H 2.385 0.020 . 360 36 39 PRO HG2 H 1.986 0.020 . 361 36 39 PRO HG3 H 1.986 0.020 . 362 36 39 PRO HD2 H 2.977 0.020 . 363 36 39 PRO HD3 H 3.682 0.020 . 364 36 39 PRO C C 178.367 0.400 . 365 36 39 PRO CA C 64.411 0.400 . 366 36 39 PRO CB C 31.005 0.400 . 367 36 39 PRO CG C 28.484 0.400 . 368 36 39 PRO CD C 49.992 0.400 . 369 37 40 GLY H H 8.899 0.020 . 370 37 40 GLY HA2 H 3.729 0.020 . 371 37 40 GLY HA3 H 4.513 0.020 . 372 37 40 GLY C C 174.797 0.400 . 373 37 40 GLY CA C 44.841 0.400 . 374 37 40 GLY N N 111.626 0.400 . 375 38 41 ALA H H 8.086 0.020 . 376 38 41 ALA HA H 4.167 0.020 . 377 38 41 ALA HB H 1.298 0.020 . 378 38 41 ALA C C 177.193 0.400 . 379 38 41 ALA CA C 53.230 0.400 . 380 38 41 ALA CB C 19.998 0.400 . 381 38 41 ALA N N 122.608 0.400 . 382 39 42 CYS H H 9.084 0.020 . 383 39 42 CYS HA H 5.021 0.020 . 384 39 42 CYS HB2 H 3.347 0.020 . 385 39 42 CYS HB3 H 2.580 0.020 . 386 39 42 CYS C C 173.833 0.400 . 387 39 42 CYS CA C 55.767 0.400 . 388 39 42 CYS CB C 30.247 0.400 . 389 39 42 CYS N N 112.543 0.400 . 390 40 43 GLY H H 7.441 0.020 . 391 40 43 GLY HA2 H 3.716 0.020 . 392 40 43 GLY HA3 H 4.403 0.020 . 393 40 43 GLY C C 170.674 0.400 . 394 40 43 GLY CA C 45.050 0.400 . 395 40 43 GLY N N 107.481 0.400 . 396 41 44 LEU H H 8.992 0.020 . 397 41 44 LEU HA H 5.357 0.020 . 398 41 44 LEU HB2 H 1.561 0.020 . 399 41 44 LEU HB3 H 1.638 0.020 . 400 41 44 LEU HG H 1.459 0.020 . 401 41 44 LEU HD1 H 0.847 0.020 . 402 41 44 LEU HD2 H 0.608 0.020 . 403 41 44 LEU C C 175.522 0.400 . 404 41 44 LEU CA C 53.635 0.400 . 405 41 44 LEU CB C 48.575 0.400 . 406 41 44 LEU CG C 26.911 0.400 . 407 41 44 LEU CD1 C 24.623 0.400 . 408 41 44 LEU CD2 C 26.615 0.400 . 409 41 44 LEU N N 118.237 0.400 . 410 42 45 ARG H H 9.610 0.020 . 411 42 45 ARG HA H 5.689 0.020 . 412 42 45 ARG HB2 H 1.666 0.020 . 413 42 45 ARG HB3 H 1.783 0.020 . 414 42 45 ARG HG2 H 1.204 0.020 . 415 42 45 ARG HG3 H 1.273 0.020 . 416 42 45 ARG HD2 H 2.891 0.020 . 417 42 45 ARG HD3 H 3.069 0.020 . 418 42 45 ARG C C 173.672 0.400 . 419 42 45 ARG CA C 54.351 0.400 . 420 42 45 ARG CB C 34.552 0.400 . 421 42 45 ARG CG C 26.712 0.400 . 422 42 45 ARG CD C 43.758 0.400 . 423 42 45 ARG N N 120.114 0.400 . 424 43 46 TYR H H 9.007 0.020 . 425 43 46 TYR HA H 4.887 0.020 . 426 43 46 TYR HB2 H 2.420 0.020 . 427 43 46 TYR HB3 H 3.046 0.020 . 428 43 46 TYR HD1 H 6.802 0.020 . 429 43 46 TYR HD2 H 6.802 0.020 . 430 43 46 TYR HE1 H 6.590 0.020 . 431 43 46 TYR HE2 H 6.590 0.020 . 432 43 46 TYR C C 172.284 0.400 . 433 43 46 TYR CA C 56.145 0.400 . 434 43 46 TYR CB C 40.994 0.400 . 435 43 46 TYR CD1 C 134.275 0.400 . 436 43 46 TYR CE1 C 116.763 0.400 . 437 43 46 TYR N N 115.723 0.400 . 438 44 47 ARG H H 8.916 0.020 . 439 44 47 ARG HA H 4.439 0.020 . 440 44 47 ARG HB2 H 1.757 0.020 . 441 44 47 ARG HB3 H 1.582 0.020 . 442 44 47 ARG HG2 H 1.239 0.020 . 443 44 47 ARG HG3 H 1.239 0.020 . 444 44 47 ARG HD2 H 3.049 0.020 . 445 44 47 ARG HD3 H 3.049 0.020 . 446 44 47 ARG C C 175.565 0.400 . 447 44 47 ARG CA C 54.953 0.400 . 448 44 47 ARG CB C 31.333 0.400 . 449 44 47 ARG CG C 27.510 0.400 . 450 44 47 ARG CD C 43.248 0.400 . 451 44 47 ARG N N 121.218 0.400 . 452 45 48 ASN H H 8.882 0.020 . 453 45 48 ASN HA H 4.992 0.020 . 454 45 48 ASN HB2 H 2.457 0.020 . 455 45 48 ASN HB3 H 3.213 0.020 . 456 45 48 ASN HD21 H 7.715 0.020 . 457 45 48 ASN HD22 H 7.398 0.020 . 458 45 48 ASN CA C 50.867 0.400 . 459 45 48 ASN CB C 39.344 0.400 . 460 45 48 ASN N N 127.730 0.400 . 461 45 48 ASN ND2 N 114.227 0.400 . 462 46 49 PRO HA H 4.321 0.020 . 463 46 49 PRO HB2 H 2.065 0.020 . 464 46 49 PRO HB3 H 2.389 0.020 . 465 46 49 PRO HG2 H 2.124 0.020 . 466 46 49 PRO HG3 H 2.103 0.020 . 467 46 49 PRO HD2 H 3.884 0.020 . 468 46 49 PRO HD3 H 4.190 0.020 . 469 46 49 PRO C C 177.614 0.400 . 470 46 49 PRO CA C 64.852 0.400 . 471 46 49 PRO CB C 32.237 0.400 . 472 46 49 PRO CG C 27.446 0.400 . 473 46 49 PRO CD C 51.114 0.400 . 474 47 50 VAL H H 7.652 0.020 . 475 47 50 VAL HA H 4.013 0.020 . 476 47 50 VAL HB H 2.261 0.020 . 477 47 50 VAL HG1 H 0.993 0.020 . 478 47 50 VAL HG2 H 0.902 0.020 . 479 47 50 VAL C C 176.934 0.400 . 480 47 50 VAL CA C 64.141 0.400 . 481 47 50 VAL CB C 31.896 0.400 . 482 47 50 VAL CG1 C 21.146 0.400 . 483 47 50 VAL CG2 C 21.102 0.400 . 484 47 50 VAL N N 115.534 0.400 . 485 48 51 GLU H H 7.768 0.020 . 486 48 51 GLU HA H 4.370 0.020 . 487 48 51 GLU HB2 H 1.899 0.020 . 488 48 51 GLU HB3 H 2.208 0.020 . 489 48 51 GLU HG2 H 2.236 0.020 . 490 48 51 GLU HG3 H 2.236 0.020 . 491 48 51 GLU C C 176.008 0.400 . 492 48 51 GLU CA C 56.206 0.400 . 493 48 51 GLU CB C 31.800 0.400 . 494 48 51 GLU CG C 37.006 0.400 . 495 48 51 GLU N N 118.458 0.400 . 496 49 52 GLN H H 8.338 0.020 . 497 49 52 GLN HA H 3.965 0.020 . 498 49 52 GLN HB2 H 2.192 0.020 . 499 49 52 GLN HB3 H 2.063 0.020 . 500 49 52 GLN HG2 H 2.227 0.020 . 501 49 52 GLN HG3 H 2.297 0.020 . 502 49 52 GLN HE21 H 7.525 0.020 . 503 49 52 GLN HE22 H 6.816 0.020 . 504 49 52 GLN C C 174.885 0.400 . 505 49 52 GLN CA C 56.586 0.400 . 506 49 52 GLN CB C 27.087 0.400 . 507 49 52 GLN CG C 33.864 0.400 . 508 49 52 GLN N N 114.541 0.400 . 509 49 52 GLN NE2 N 112.725 0.400 . 510 50 53 CYS H H 7.411 0.020 . 511 50 53 CYS HA H 4.762 0.020 . 512 50 53 CYS HB2 H 2.971 0.020 . 513 50 53 CYS HB3 H 2.859 0.020 . 514 50 53 CYS C C 173.016 0.400 . 515 50 53 CYS CA C 55.629 0.400 . 516 50 53 CYS CB C 30.287 0.400 . 517 50 53 CYS N N 113.178 0.400 . 518 51 54 MET H H 8.596 0.020 . 519 51 54 MET HA H 4.882 0.020 . 520 51 54 MET HB2 H 2.609 0.020 . 521 51 54 MET HB3 H 2.390 0.020 . 522 51 54 MET HG2 H 1.669 0.020 . 523 51 54 MET HG3 H 1.669 0.020 . 524 51 54 MET HE H 1.866 0.020 . 525 51 54 MET C C 176.265 0.400 . 526 51 54 MET CA C 54.315 0.400 . 527 51 54 MET CB C 32.371 0.400 . 528 51 54 MET CG C 32.352 0.400 . 529 51 54 MET CE C 16.374 0.400 . 530 51 54 MET N N 120.445 0.400 . 531 52 55 ARG H H 8.976 0.020 . 532 52 55 ARG HA H 4.473 0.020 . 533 52 55 ARG HB2 H 0.919 0.020 . 534 52 55 ARG HB3 H 1.551 0.020 . 535 52 55 ARG HG2 H 1.516 0.020 . 536 52 55 ARG HG3 H 1.516 0.020 . 537 52 55 ARG HD2 H 3.277 0.020 . 538 52 55 ARG HD3 H 3.277 0.020 . 539 52 55 ARG C C 174.804 0.400 . 540 52 55 ARG CA C 53.660 0.400 . 541 52 55 ARG CB C 33.716 0.400 . 542 52 55 ARG CG C 26.949 0.400 . 543 52 55 ARG CD C 43.176 0.400 . 544 52 55 ARG N N 123.469 0.400 . 545 53 56 GLY H H 8.492 0.020 . 546 53 56 GLY HA2 H 3.722 0.020 . 547 53 56 GLY HA3 H 4.708 0.020 . 548 53 56 GLY C C 174.672 0.400 . 549 53 56 GLY CA C 44.694 0.400 . 550 53 56 GLY N N 106.343 0.400 . 551 54 57 VAL H H 8.314 0.020 . 552 54 57 VAL HA H 4.236 0.020 . 553 54 57 VAL HB H 2.031 0.020 . 554 54 57 VAL HG1 H 1.218 0.020 . 555 54 57 VAL HG2 H 1.243 0.020 . 556 54 57 VAL C C 176.222 0.400 . 557 54 57 VAL CA C 62.301 0.400 . 558 54 57 VAL CB C 32.683 0.400 . 559 54 57 VAL CG1 C 24.974 0.400 . 560 54 57 VAL CG2 C 23.404 0.400 . 561 54 57 VAL N N 124.325 0.400 . 562 55 58 ARG H H 9.421 0.020 . 563 55 58 ARG HA H 4.075 0.020 . 564 55 58 ARG HB2 H 1.796 0.020 . 565 55 58 ARG HB3 H 1.796 0.020 . 566 55 58 ARG HG2 H 1.372 0.020 . 567 55 58 ARG HG3 H 1.372 0.020 . 568 55 58 ARG HD2 H 2.990 0.020 . 569 55 58 ARG HD3 H 3.078 0.020 . 570 55 58 ARG C C 173.322 0.400 . 571 55 58 ARG CA C 58.393 0.400 . 572 55 58 ARG CB C 30.938 0.400 . 573 55 58 ARG CG C 27.738 0.400 . 574 55 58 ARG CD C 43.281 0.400 . 575 55 58 ARG N N 131.938 0.400 . 576 56 59 LEU H H 8.267 0.020 . 577 56 59 LEU HA H 5.338 0.020 . 578 56 59 LEU HB2 H 1.508 0.020 . 579 56 59 LEU HB3 H 1.964 0.020 . 580 56 59 LEU HG H 1.474 0.020 . 581 56 59 LEU HD1 H 0.761 0.020 . 582 56 59 LEU HD2 H 1.033 0.020 . 583 56 59 LEU C C 176.169 0.400 . 584 56 59 LEU CA C 53.650 0.400 . 585 56 59 LEU CB C 44.209 0.400 . 586 56 59 LEU CG C 27.875 0.400 . 587 56 59 LEU CD1 C 23.873 0.400 . 588 56 59 LEU CD2 C 27.305 0.400 . 589 56 59 LEU N N 129.947 0.400 . 590 57 60 VAL H H 9.256 0.020 . 591 57 60 VAL HA H 4.355 0.020 . 592 57 60 VAL HB H 2.089 0.020 . 593 57 60 VAL HG1 H 0.960 0.020 . 594 57 60 VAL HG2 H 0.849 0.020 . 595 57 60 VAL C C 176.008 0.400 . 596 57 60 VAL CA C 61.435 0.400 . 597 57 60 VAL CB C 34.870 0.400 . 598 57 60 VAL CG1 C 21.104 0.400 . 599 57 60 VAL CG2 C 20.449 0.400 . 600 57 60 VAL N N 127.775 0.400 . 601 58 61 GLU H H 9.587 0.020 . 602 58 61 GLU HA H 3.904 0.020 . 603 58 61 GLU HB2 H 2.256 0.020 . 604 58 61 GLU HB3 H 2.041 0.020 . 605 58 61 GLU HG2 H 2.322 0.020 . 606 58 61 GLU HG3 H 2.322 0.020 . 607 58 61 GLU C C 176.037 0.400 . 608 58 61 GLU CA C 57.200 0.400 . 609 58 61 GLU CB C 27.797 0.400 . 610 58 61 GLU CG C 36.351 0.400 . 611 58 61 GLU N N 128.214 0.400 . 612 59 62 GLY H H 8.386 0.020 . 613 59 62 GLY HA2 H 3.614 0.020 . 614 59 62 GLY HA3 H 4.251 0.020 . 615 59 62 GLY C C 173.267 0.400 . 616 59 62 GLY CA C 46.011 0.400 . 617 59 62 GLY N N 102.732 0.400 . 618 60 63 ILE H H 8.202 0.020 . 619 60 63 ILE HA H 4.271 0.020 . 620 60 63 ILE HB H 2.207 0.020 . 621 60 63 ILE HG12 H 1.039 0.020 . 622 60 63 ILE HG13 H 1.557 0.020 . 623 60 63 ILE HG2 H 0.569 0.020 . 624 60 63 ILE HD1 H 0.861 0.020 . 625 60 63 ILE C C 174.580 0.400 . 626 60 63 ILE CA C 61.387 0.400 . 627 60 63 ILE CB C 38.751 0.400 . 628 60 63 ILE CG1 C 26.919 0.400 . 629 60 63 ILE CG2 C 18.016 0.400 . 630 60 63 ILE CD1 C 12.469 0.400 . 631 60 63 ILE N N 123.768 0.400 . 632 61 64 LEU H H 9.329 0.020 . 633 61 64 LEU HA H 5.234 0.020 . 634 61 64 LEU HB2 H 1.344 0.020 . 635 61 64 LEU HB3 H 2.246 0.020 . 636 61 64 LEU HD1 H 0.887 0.020 . 637 61 64 LEU HD2 H 0.643 0.020 . 638 61 64 LEU C C 175.742 0.400 . 639 61 64 LEU CA C 54.253 0.400 . 640 61 64 LEU CB C 42.028 0.400 . 641 61 64 LEU CD1 C 26.485 0.400 . 642 61 64 LEU CD2 C 26.090 0.400 . 643 61 64 LEU N N 128.861 0.400 . 644 62 65 HIS H H 8.528 0.020 . 645 62 65 HIS HA H 4.542 0.020 . 646 62 65 HIS HB2 H 2.669 0.020 . 647 62 65 HIS HB3 H 2.940 0.020 . 648 62 65 HIS HD2 H 7.006 0.020 . 649 62 65 HIS HE1 H 8.183 0.020 . 650 62 65 HIS C C 173.179 0.400 . 651 62 65 HIS CA C 54.494 0.400 . 652 62 65 HIS CB C 32.349 0.400 . 653 62 65 HIS CD2 C 118.526 0.400 . 654 62 65 HIS CE1 C 137.516 0.400 . 655 62 65 HIS N N 121.064 0.400 . 656 63 66 ALA H H 8.468 0.020 . 657 63 66 ALA HA H 1.741 0.020 . 658 63 66 ALA HB H -0.003 0.020 . 659 63 66 ALA CA C 49.891 0.400 . 660 63 66 ALA CB C 15.963 0.400 . 661 63 66 ALA N N 125.609 0.400 . 662 64 67 PRO HA H 4.306 0.020 . 663 64 67 PRO HB2 H 2.357 0.020 . 664 64 67 PRO HB3 H 1.620 0.020 . 665 64 67 PRO HG2 H 1.804 0.020 . 666 64 67 PRO HG3 H 1.936 0.020 . 667 64 67 PRO HD2 H 2.416 0.020 . 668 64 67 PRO HD3 H 2.939 0.020 . 669 64 67 PRO C C 176.308 0.400 . 670 64 67 PRO CA C 62.192 0.400 . 671 64 67 PRO CB C 32.288 0.400 . 672 64 67 PRO CG C 28.044 0.400 . 673 64 67 PRO CD C 50.919 0.400 . 674 65 68 ASP H H 8.507 0.020 . 675 65 68 ASP HA H 4.112 0.020 . 676 65 68 ASP HB2 H 2.540 0.020 . 677 65 68 ASP HB3 H 2.632 0.020 . 678 65 68 ASP C C 177.167 0.400 . 679 65 68 ASP CA C 57.657 0.400 . 680 65 68 ASP CB C 39.916 0.400 . 681 65 68 ASP N N 122.627 0.400 . 682 66 69 ALA H H 8.062 0.020 . 683 66 69 ALA HA H 4.269 0.020 . 684 66 69 ALA HB H 1.404 0.020 . 685 66 69 ALA C C 177.518 0.400 . 686 66 69 ALA CA C 52.670 0.400 . 687 66 69 ALA CB C 18.757 0.400 . 688 66 69 ALA N N 118.337 0.400 . 689 67 70 GLY H H 7.927 0.020 . 690 67 70 GLY HA2 H 3.381 0.020 . 691 67 70 GLY HA3 H 4.391 0.020 . 692 67 70 GLY C C 172.928 0.400 . 693 67 70 GLY CA C 43.247 0.400 . 694 67 70 GLY N N 108.039 0.400 . 695 68 71 TRP H H 8.556 0.020 . 696 68 71 TRP HA H 4.549 0.020 . 697 68 71 TRP HB2 H 3.093 0.020 . 698 68 71 TRP HB3 H 3.284 0.020 . 699 68 71 TRP HD1 H 7.228 0.020 . 700 68 71 TRP HE1 H 10.203 0.020 . 701 68 71 TRP HE3 H 6.036 0.020 . 702 68 71 TRP HZ2 H 7.016 0.020 . 703 68 71 TRP HZ3 H 7.070 0.020 . 704 68 71 TRP HH2 H 6.340 0.020 . 705 68 71 TRP C C 180.432 0.400 . 706 68 71 TRP CA C 58.768 0.400 . 707 68 71 TRP CB C 31.081 0.400 . 708 68 71 TRP CD1 C 128.306 0.400 . 709 68 71 TRP CE3 C 120.454 0.400 . 710 68 71 TRP CZ2 C 114.473 0.400 . 711 68 71 TRP CZ3 C 121.289 0.400 . 712 68 71 TRP CH2 C 122.774 0.400 . 713 68 71 TRP N N 119.832 0.400 . 714 68 71 TRP NE1 N 127.951 0.400 . 715 69 72 GLY H H 8.604 0.020 . 716 69 72 GLY HA2 H 3.887 0.020 . 717 69 72 GLY HA3 H 3.887 0.020 . 718 69 72 GLY C C 173.708 0.400 . 719 69 72 GLY CA C 45.921 0.400 . 720 69 72 GLY N N 103.511 0.400 . 721 70 73 ASN H H 8.776 0.020 . 722 70 73 ASN HA H 5.063 0.020 . 723 70 73 ASN HB2 H 2.774 0.020 . 724 70 73 ASN HB3 H 2.920 0.020 . 725 70 73 ASN HD21 H 7.561 0.020 . 726 70 73 ASN HD22 H 6.859 0.020 . 727 70 73 ASN C C 175.211 0.400 . 728 70 73 ASN CA C 52.100 0.400 . 729 70 73 ASN CB C 38.502 0.400 . 730 70 73 ASN N N 120.142 0.400 . 731 70 73 ASN ND2 N 111.612 0.400 . 732 71 74 LEU H H 6.919 0.020 . 733 71 74 LEU HA H 4.207 0.020 . 734 71 74 LEU HB2 H 1.156 0.020 . 735 71 74 LEU HB3 H 1.484 0.020 . 736 71 74 LEU HG H 1.708 0.020 . 737 71 74 LEU HD1 H 0.935 0.020 . 738 71 74 LEU HD2 H 0.842 0.020 . 739 71 74 LEU C C 174.559 0.400 . 740 71 74 LEU CA C 54.739 0.400 . 741 71 74 LEU CB C 41.843 0.400 . 742 71 74 LEU CG C 27.311 0.400 . 743 71 74 LEU CD1 C 23.155 0.400 . 744 71 74 LEU CD2 C 26.036 0.400 . 745 71 74 LEU N N 117.875 0.400 . 746 72 75 VAL H H 7.890 0.020 . 747 72 75 VAL HA H 4.157 0.020 . 748 72 75 VAL HB H 1.862 0.020 . 749 72 75 VAL HG1 H 0.906 0.020 . 750 72 75 VAL HG2 H 0.785 0.020 . 751 72 75 VAL C C 174.578 0.400 . 752 72 75 VAL CA C 62.360 0.400 . 753 72 75 VAL CB C 31.999 0.400 . 754 72 75 VAL CG1 C 21.732 0.400 . 755 72 75 VAL CG2 C 22.559 0.400 . 756 72 75 VAL N N 118.514 0.400 . 757 73 76 TYR H H 8.951 0.020 . 758 73 76 TYR HA H 4.692 0.020 . 759 73 76 TYR HB2 H 2.792 0.020 . 760 73 76 TYR HB3 H 3.012 0.020 . 761 73 76 TYR HD1 H 6.730 0.020 . 762 73 76 TYR HD2 H 6.730 0.020 . 763 73 76 TYR HE1 H 6.773 0.020 . 764 73 76 TYR HE2 H 6.773 0.020 . 765 73 76 TYR C C 174.465 0.400 . 766 73 76 TYR CA C 58.152 0.400 . 767 73 76 TYR CB C 40.689 0.400 . 768 73 76 TYR CD1 C 132.977 0.400 . 769 73 76 TYR CE1 C 118.513 0.400 . 770 73 76 TYR N N 127.734 0.400 . 771 74 77 VAL H H 9.432 0.020 . 772 74 77 VAL HA H 4.875 0.020 . 773 74 77 VAL HB H 1.637 0.020 . 774 74 77 VAL HG1 H 0.703 0.020 . 775 74 77 VAL HG2 H 0.703 0.020 . 776 74 77 VAL C C 176.943 0.400 . 777 74 77 VAL CA C 59.868 0.400 . 778 74 77 VAL CB C 33.731 0.400 . 779 74 77 VAL CG1 C 21.232 0.400 . 780 74 77 VAL N N 122.508 0.400 . 781 75 78 VAL H H 7.897 0.020 . 782 75 78 VAL HA H 3.959 0.020 . 783 75 78 VAL HB H 1.377 0.020 . 784 75 78 VAL HG1 H 0.168 0.020 . 785 75 78 VAL HG2 H 0.204 0.020 . 786 75 78 VAL C C 174.777 0.400 . 787 75 78 VAL CA C 62.889 0.400 . 788 75 78 VAL CB C 32.647 0.400 . 789 75 78 VAL CG1 C 22.274 0.400 . 790 75 78 VAL CG2 C 20.475 0.400 . 791 75 78 VAL N N 122.102 0.400 . 792 76 79 ASN H H 7.774 0.020 . 793 76 79 ASN HA H 4.870 0.020 . 794 76 79 ASN HB2 H 2.120 0.020 . 795 76 79 ASN HB3 H 2.469 0.020 . 796 76 79 ASN HD21 H 7.183 0.020 . 797 76 79 ASN HD22 H 6.317 0.020 . 798 76 79 ASN C C 173.359 0.400 . 799 76 79 ASN CA C 50.878 0.400 . 800 76 79 ASN CB C 40.403 0.400 . 801 76 79 ASN N N 121.422 0.400 . 802 76 79 ASN ND2 N 110.125 0.400 . 803 77 80 TYR H H 8.727 0.020 . 804 77 80 TYR HA H 5.044 0.020 . 805 77 80 TYR HB2 H 2.539 0.020 . 806 77 80 TYR HB3 H 2.539 0.020 . 807 77 80 TYR HD1 H 6.730 0.020 . 808 77 80 TYR HD2 H 6.730 0.020 . 809 77 80 TYR HE1 H 6.773 0.020 . 810 77 80 TYR HE2 H 6.773 0.020 . 811 77 80 TYR CA C 56.328 0.400 . 812 77 80 TYR CB C 39.326 0.400 . 813 77 80 TYR CD1 C 132.977 0.400 . 814 77 80 TYR CE1 C 118.513 0.400 . 815 77 80 TYR N N 122.061 0.400 . 816 78 81 PRO HA H 4.438 0.020 . 817 78 81 PRO HB2 H 2.354 0.020 . 818 78 81 PRO HB3 H 2.036 0.020 . 819 78 81 PRO HG2 H 2.198 0.020 . 820 78 81 PRO HG3 H 1.993 0.020 . 821 78 81 PRO HD2 H 3.992 0.020 . 822 78 81 PRO HD3 H 3.992 0.020 . 823 78 81 PRO C C 176.539 0.400 . 824 78 81 PRO CA C 64.043 0.400 . 825 78 81 PRO CB C 31.886 0.400 . 826 78 81 PRO CG C 27.732 0.400 . 827 78 81 PRO CD C 51.109 0.400 . 828 79 82 LYS H H 8.209 0.020 . 829 79 82 LYS HA H 4.410 0.020 . 830 79 82 LYS HB2 H 1.853 0.020 . 831 79 82 LYS HB3 H 1.776 0.020 . 832 79 82 LYS HG2 H 1.424 0.020 . 833 79 82 LYS HG3 H 1.424 0.020 . 834 79 82 LYS HD2 H 1.656 0.020 . 835 79 82 LYS HD3 H 1.656 0.020 . 836 79 82 LYS HE2 H 2.986 0.020 . 837 79 82 LYS HE3 H 2.986 0.020 . 838 79 82 LYS C C 175.305 0.400 . 839 79 82 LYS CA C 55.915 0.400 . 840 79 82 LYS CB C 33.299 0.400 . 841 79 82 LYS CG C 24.293 0.400 . 842 79 82 LYS CD C 29.008 0.400 . 843 79 82 LYS CE C 42.220 0.400 . 844 79 82 LYS N N 120.507 0.400 . 845 80 83 ASP H H 7.971 0.020 . 846 80 83 ASP HA H 4.365 0.020 . 847 80 83 ASP HB2 H 2.693 0.020 . 848 80 83 ASP HB3 H 2.590 0.020 . 849 80 83 ASP CA C 56.225 0.400 . 850 80 83 ASP CB C 42.160 0.400 . 851 80 83 ASP N N 127.212 0.400 . stop_ save_