data_27400 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of 1H, 13C and 15N resonances of the extrecclular domain of human Death Receptor DR5 ; _BMRB_accession_number 27400 _BMRB_flat_file_name bmr27400.str _Entry_type original _Submission_date 2018-02-09 _Accession_date 2018-02-09 _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 Odaert Benoit B. . 2 Baudin Antoine A. . 3 Berbon Melanie M. . 4 Mackereth Cameron CD . 5 Guichard Gilles G. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 577 "13C chemical shifts" 447 "15N chemical shifts" 114 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-09-25 update BMRB 'update entry citation' 2018-06-20 original author 'original release' stop_ _Original_release_date 2018-02-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C, 15N NMR resonance assignments and secondary structure determination of the extra-cellular domain from the human proapoptotic TRAIL-R2 death receptor 5 (DR5-ECD) ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29869749 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Baudin Antoine . . 2 Guichard Anne . . 3 Collie Gavin W. . 4 Rousseau Sabrina . . 5 Chaignepain Stephane . . 6 Hocquellet Agnes . . 7 Berbon Melanie . . 8 Loquet Antoine . . 9 Mackereth Cameron . . 10 Guichard Gilles . . 11 Odaert Benoit . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 12 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 309 _Page_last 314 _Year 2018 _Details . loop_ _Keyword Apoptosis Cancer 'Death Receptor' TRAIL 'peptidomimetic ligand' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'DR5 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DR5 monomer' $DR5 stop_ _System_molecular_weight 14998 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DR5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DR5 _Molecular_mass 14998 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'TRAIL Receptor (TRAILR2)' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 135 _Mol_residue_sequence ; GAMESALITQQDLAPQQRAA PQQKRSSPSEGLCPPGHHIS EDGRDCISCKYGQDYSTHWN DLLFCLRCTRCDSGEVELSP CTTTRNTVCQCEEGTFREED SPEMCRKCRTGCPRGMVKVG DCTPWSDIECVHKES ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 GLU 5 SER 6 ALA 7 LEU 8 ILE 9 THR 10 GLN 11 GLN 12 ASP 13 LEU 14 ALA 15 PRO 16 GLN 17 GLN 18 ARG 19 ALA 20 ALA 21 PRO 22 GLN 23 GLN 24 LYS 25 ARG 26 SER 27 SER 28 PRO 29 SER 30 GLU 31 GLY 32 LEU 33 CYS 34 PRO 35 PRO 36 GLY 37 HIS 38 HIS 39 ILE 40 SER 41 GLU 42 ASP 43 GLY 44 ARG 45 ASP 46 CYS 47 ILE 48 SER 49 CYS 50 LYS 51 TYR 52 GLY 53 GLN 54 ASP 55 TYR 56 SER 57 THR 58 HIS 59 TRP 60 ASN 61 ASP 62 LEU 63 LEU 64 PHE 65 CYS 66 LEU 67 ARG 68 CYS 69 THR 70 ARG 71 CYS 72 ASP 73 SER 74 GLY 75 GLU 76 VAL 77 GLU 78 LEU 79 SER 80 PRO 81 CYS 82 THR 83 THR 84 THR 85 ARG 86 ASN 87 THR 88 VAL 89 CYS 90 GLN 91 CYS 92 GLU 93 GLU 94 GLY 95 THR 96 PHE 97 ARG 98 GLU 99 GLU 100 ASP 101 SER 102 PRO 103 GLU 104 MET 105 CYS 106 ARG 107 LYS 108 CYS 109 ARG 110 THR 111 GLY 112 CYS 113 PRO 114 ARG 115 GLY 116 MET 117 VAL 118 LYS 119 VAL 120 GLY 121 ASP 122 CYS 123 THR 124 PRO 125 TRP 126 SER 127 ASP 128 ILE 129 GLU 130 CYS 131 VAL 132 HIS 133 LYS 134 GLU 135 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value GB AAC01565.1 'death receptor 5 [Homo sapiens]' . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $DR5 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $DR5 'recombinant technology' . Escherichia coli BL21(DE3) pETNus_1a 7559bp stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Na2HPO4 20 mM pH 6.3 NaCl 50 mM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DR5 300 uM '[U-13C; U-15N]' Na2HPO4 20 mM 'natural abundance' NaCl 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; Na2HPO4 20 mM pH 6.3 NaCl 50 mM For titration studies with peptidic ligands ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DR5 90 uM [U-15N] Na2HPO4 20 mM 'natural abundance' NaCl 50 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'Na2HPO4 20 mM pH 6.3 NaCl 50 mM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DR5 300 uM '[U-13C; U-15N]' Na2HPO4 20 mM 'natural abundance' NaCl 50 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details 'Na2HPO4 20 mM pH 6.3 NaCl 50 mM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DR5 300 uM 'natural abundance' Na2HPO4 20 mM 'natural abundance' NaCl 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'triple resonance probe or cryoprobe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'TXI probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_4 save_ save_2D_DQF-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_4 save_ save_2D_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCACO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_HNCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNHA_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_2D_CBHD_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CBHD' _Sample_label $sample_3 save_ save_2D_CBHE_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CBHE' _Sample_label $sample_3 save_ save_3D_HCCH-COSY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'Na2HPO4 20 mM NaCl 50 mM' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 70 . mM pH 6.3 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details TMS 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 TMS C 13 'methyl protons' ppm 0 internal direct . . . 0.251449530 TMS H 1 'methyl protons' ppm 0 internal direct . . . 1 '[15N] ammonium chloride' N 15 nitrogen ppm 0 external direct . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-1H NOESY' '3D HNCO' '3D HCACO' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNHA' '3D 1H-15N NOESY' '2D CBHD' '2D CBHE' '3D HCCH-COSY' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_4 $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'DR5 monomer' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ALA HA H 4.363 . 1 2 2 2 ALA HB H 1.418 . 1 3 2 2 ALA C C 178.074 0.002 1 4 2 2 ALA CA C 52.985 0.036 1 5 2 2 ALA CB C 19.397 0.026 1 6 3 3 MET H H 8.530 0.002 1 7 3 3 MET HA H 4.428 0.019 1 8 3 3 MET HB2 H 2.064 0.011 . 9 3 3 MET HB3 H 2.011 0.000 . 10 3 3 MET HG2 H 2.595 0.000 . 11 3 3 MET HG3 H 2.382 0.000 . 12 3 3 MET HE H 1.771 0.000 1 13 3 3 MET C C 176.550 0.008 1 14 3 3 MET CA C 55.876 0.092 1 15 3 3 MET CB C 32.722 0.105 1 16 3 3 MET CG C 33.713 0.000 1 17 3 3 MET N N 119.331 0.033 1 18 4 4 GLU H H 8.452 0.002 1 19 4 4 GLU HA H 4.284 0.005 1 20 4 4 GLU HB2 H 2.039 0.002 . 21 4 4 GLU C C 176.853 0.005 1 22 4 4 GLU CA C 57.287 0.055 1 23 4 4 GLU CB C 30.068 0.017 1 24 4 4 GLU CG C 36.375 0.000 1 25 4 4 GLU N N 122.040 0.030 1 26 5 5 SER H H 8.283 0.003 1 27 5 5 SER HA H 4.422 0.011 1 28 5 5 SER HB2 H 3.894 0.009 . 29 5 5 SER HB3 H 3.882 0.000 . 30 5 5 SER C C 174.465 0.003 1 31 5 5 SER CA C 58.694 0.045 1 32 5 5 SER CB C 63.804 0.016 1 33 5 5 SER N N 116.450 0.089 1 34 6 6 ALA H H 8.256 0.002 1 35 6 6 ALA HA H 4.336 0.009 1 36 6 6 ALA HB H 1.412 0.008 1 37 6 6 ALA C C 177.639 0.007 1 38 6 6 ALA CA C 52.782 0.009 1 39 6 6 ALA CB C 19.285 0.070 1 40 6 6 ALA N N 125.608 0.079 1 41 7 7 LEU H H 8.047 0.002 1 42 7 7 LEU HA H 4.333 0.007 1 43 7 7 LEU HB2 H 1.607 0.013 . 44 7 7 LEU HB3 H 1.558 0.000 . 45 7 7 LEU HG H 1.449 0.026 1 46 7 7 LEU C C 177.435 0.003 1 47 7 7 LEU CA C 55.466 0.073 1 48 7 7 LEU CB C 42.292 0.034 1 49 7 7 LEU CG C 26.951 0.000 1 50 7 7 LEU CD1 C 24.865 0.000 . 51 7 7 LEU CD2 C 24.177 0.000 . 52 7 7 LEU N N 120.527 0.030 1 53 8 8 ILE H H 8.011 0.003 1 54 8 8 ILE HA H 4.226 0.018 1 55 8 8 ILE HB H 1.922 0.014 1 56 8 8 ILE HG12 H 1.193 0.017 . 57 8 8 ILE HG13 H 1.251 0.016 . 58 8 8 ILE HG2 H 0.877 0.004 1 59 8 8 ILE HD1 H 0.894 0.023 1 60 8 8 ILE C C 176.527 0.000 1 61 8 8 ILE CA C 61.301 0.021 1 62 8 8 ILE CB C 38.627 0.003 1 63 8 8 ILE CG1 C 27.273 0.123 1 64 8 8 ILE CG2 C 17.547 0.029 1 65 8 8 ILE CD1 C 12.842 0.076 1 66 8 8 ILE N N 121.651 0.113 1 67 9 9 THR H H 8.187 0.008 1 68 9 9 THR HA H 4.365 0.018 1 69 9 9 THR C C 174.608 0.000 1 70 9 9 THR CA C 61.830 0.078 1 71 9 9 THR CB C 69.906 0.081 1 72 9 9 THR CG2 C 21.449 0.000 1 73 9 9 THR N N 117.691 0.032 1 74 10 10 GLN H H 8.363 0.017 1 75 10 10 GLN HA H 4.286 0.000 1 76 10 10 GLN C C 176.032 0.000 1 77 10 10 GLN CA C 56.203 0.025 1 78 10 10 GLN CB C 29.353 0.000 1 79 10 10 GLN N N 122.426 0.043 1 80 11 11 GLN HA H 4.281 0.000 1 81 11 11 GLN C C 175.674 0.000 1 82 11 11 GLN CA C 56.289 0.000 1 83 11 11 GLN CB C 29.562 0.000 1 84 12 12 ASP H H 8.352 0.005 1 85 12 12 ASP HA H 4.597 0.017 1 86 12 12 ASP HB2 H 2.652 0.016 . 87 12 12 ASP C C 176.037 0.016 1 88 12 12 ASP CA C 54.457 0.084 1 89 12 12 ASP CB C 41.106 0.088 1 90 12 12 ASP N N 121.193 0.046 1 91 13 13 LEU H H 8.043 0.004 1 92 13 13 LEU HA H 4.341 0.008 1 93 13 13 LEU HB2 H 1.610 0.007 . 94 13 13 LEU HB3 H 1.601 0.000 . 95 13 13 LEU HG H 1.215 . 1 96 13 13 LEU C C 176.891 0.004 1 97 13 13 LEU CA C 54.881 0.054 1 98 13 13 LEU CB C 42.509 0.070 1 99 13 13 LEU CD1 C 24.970 0.013 . 100 13 13 LEU N N 122.169 0.027 1 101 14 14 ALA H H 8.210 0.003 1 102 14 14 ALA HA H 4.567 0.004 1 103 14 14 ALA HB H 1.377 0.003 1 104 14 14 ALA C C 175.646 0.000 1 105 14 14 ALA CA C 50.945 0.007 1 106 14 14 ALA CB C 18.054 0.007 1 107 14 14 ALA N N 125.762 0.029 1 108 15 15 PRO HA H 4.389 0.005 1 109 15 15 PRO HB2 H 2.307 0.000 . 110 15 15 PRO HB3 H 1.913 0.003 . 111 15 15 PRO HG2 H 1.944 0.000 . 112 15 15 PRO HG3 H 1.983 0.000 . 113 15 15 PRO HD2 H 3.631 0.010 . 114 15 15 PRO HD3 H 3.643 0.034 . 115 15 15 PRO C C 177.420 0.027 1 116 15 15 PRO CA C 63.561 0.038 1 117 15 15 PRO CB C 32.004 0.034 1 118 15 15 PRO CG C 27.467 0.000 1 119 15 15 PRO CD C 50.466 0.029 1 120 16 16 GLN H H 8.466 0.003 1 121 16 16 GLN HA H 4.269 0.003 1 122 16 16 GLN HB2 H 2.032 0.008 . 123 16 16 GLN HB3 H 2.032 0.008 . 124 16 16 GLN HG2 H 2.389 0.012 . 125 16 16 GLN HG3 H 2.389 0.012 . 126 16 16 GLN C C 176.255 0.018 1 127 16 16 GLN CA C 56.192 0.038 1 128 16 16 GLN CB C 29.277 0.000 1 129 16 16 GLN N N 119.555 0.057 1 130 17 17 GLN H H 8.333 0.003 1 131 17 17 GLN HA H 4.322 0.007 1 132 17 17 GLN HB2 H 2.053 0.000 . 133 17 17 GLN HB3 H 2.053 0.000 . 134 17 17 GLN HG2 H 2.355 . . 135 17 17 GLN C C 175.912 0.004 1 136 17 17 GLN CA C 56.014 0.068 1 137 17 17 GLN CB C 29.546 0.049 1 138 17 17 GLN N N 121.153 0.069 1 139 18 18 ARG H H 8.264 0.005 1 140 18 18 ARG HA H 4.318 0.000 1 141 18 18 ARG HB2 H 1.785 0.012 . 142 18 18 ARG HB3 H 1.785 0.012 . 143 18 18 ARG C C 175.800 0.014 1 144 18 18 ARG CA C 56.056 0.015 1 145 18 18 ARG CB C 30.988 0.007 1 146 18 18 ARG N N 122.159 0.062 1 147 19 19 ALA H H 8.270 0.004 1 148 19 19 ALA HA H 4.318 0.006 1 149 19 19 ALA HB H 1.371 0.001 1 150 19 19 ALA C C 176.952 0.004 1 151 19 19 ALA CA C 52.113 0.059 1 152 19 19 ALA CB C 19.471 0.070 1 153 19 19 ALA N N 125.293 0.026 1 154 20 20 ALA H H 8.258 0.003 1 155 20 20 ALA HA H 4.581 0.011 1 156 20 20 ALA HB H 1.373 0.002 1 157 20 20 ALA C C 175.618 0.000 1 158 20 20 ALA CA C 50.490 0.041 1 159 20 20 ALA CB C 18.157 0.083 1 160 20 20 ALA N N 124.961 0.031 1 161 21 21 PRO HA H 4.436 0.008 1 162 21 21 PRO HB2 H 1.921 0.021 . 163 21 21 PRO HB3 H 2.308 0.001 . 164 21 21 PRO HG2 H 1.915 0.000 . 165 21 21 PRO HG3 H 1.985 0.000 . 166 21 21 PRO HD2 H 3.675 0.003 . 167 21 21 PRO HD3 H 3.691 0.001 . 168 21 21 PRO C C 177.040 0.001 1 169 21 21 PRO CA C 63.225 0.047 1 170 21 21 PRO CB C 32.080 0.063 1 171 21 21 PRO CG C 27.361 0.000 1 172 21 21 PRO CD C 50.489 0.055 1 173 22 22 GLN H H 8.475 0.003 1 174 22 22 GLN HA H 4.302 0.006 1 175 22 22 GLN HB2 H 2.529 0.000 . 176 22 22 GLN HB3 H 2.020 0.020 . 177 22 22 GLN HG2 H 2.399 0.021 . 178 22 22 GLN HG3 H 2.429 0.000 . 179 22 22 GLN C C 176.051 0.004 1 180 22 22 GLN CA C 55.954 0.080 1 181 22 22 GLN CB C 29.609 0.017 1 182 22 22 GLN CG C 33.810 0.000 1 183 22 22 GLN N N 120.346 0.052 1 184 23 23 GLN H H 8.440 0.041 1 185 23 23 GLN HA H 4.325 0.005 1 186 23 23 GLN HB2 H 2.047 0.000 . 187 23 23 GLN HB3 H 2.017 0.004 . 188 23 23 GLN HG2 H 2.366 0.011 . 189 23 23 GLN HG3 H 2.290 0.000 . 190 23 23 GLN C C 175.771 0.011 1 191 23 23 GLN CA C 55.840 0.046 1 192 23 23 GLN CB C 29.610 0.108 1 193 23 23 GLN CG C 33.799 0.009 1 194 23 23 GLN N N 121.752 0.133 1 195 24 24 LYS H H 8.435 0.004 1 196 24 24 LYS HA H 4.348 0.004 1 197 24 24 LYS HB2 H 1.809 0.012 . 198 24 24 LYS HB3 H 1.809 0.012 . 199 24 24 LYS HG2 H 1.473 0.008 . 200 24 24 LYS HG3 H 1.463 0.000 . 201 24 24 LYS HD2 H 1.719 0.000 . 202 24 24 LYS HD3 H 1.626 0.000 . 203 24 24 LYS HE2 H 3.020 0.000 . 204 24 24 LYS HE3 H 3.000 0.000 . 205 24 24 LYS C C 176.321 0.000 1 206 24 24 LYS CA C 56.497 0.061 1 207 24 24 LYS CB C 33.244 0.013 1 208 24 24 LYS CG C 24.842 0.028 1 209 24 24 LYS CD C 29.113 0.000 1 210 24 24 LYS CE C 42.072 0.000 1 211 24 24 LYS N N 123.423 0.025 1 212 25 25 ARG H H 8.443 0.004 1 213 25 25 ARG HA H 4.617 0.100 1 214 25 25 ARG HB2 H 1.825 0.014 . 215 25 25 ARG HB3 H 1.799 0.002 . 216 25 25 ARG HG2 H 1.632 0.014 . 217 25 25 ARG HG3 H 1.559 0.014 . 218 25 25 ARG HD2 H 3.209 0.000 . 219 25 25 ARG HD3 H 3.148 0.000 . 220 25 25 ARG C C 176.130 0.036 1 221 25 25 ARG CA C 55.760 0.072 1 222 25 25 ARG CB C 31.430 0.081 1 223 25 25 ARG CG C 27.050 0.091 1 224 25 25 ARG CD C 43.098 0.000 1 225 25 25 ARG N N 123.069 0.070 1 226 26 26 SER H H 8.609 0.005 1 227 26 26 SER HA H 4.562 0.007 1 228 26 26 SER HB2 H 3.823 0.000 . 229 26 26 SER HB3 H 3.721 0.024 . 230 26 26 SER C C 173.408 0.013 1 231 26 26 SER CA C 57.848 0.037 1 232 26 26 SER CB C 64.090 0.025 1 233 26 26 SER N N 117.751 0.053 1 234 27 27 SER H H 8.258 0.002 1 235 27 27 SER HA H 4.934 0.015 1 236 27 27 SER HB2 H 4.051 0.015 . 237 27 27 SER HB3 H 4.051 0.015 . 238 27 27 SER C C 172.038 0.014 1 239 27 27 SER CA C 56.804 0.055 1 240 27 27 SER CB C 63.661 0.072 1 241 27 27 SER N N 118.705 0.051 1 242 28 28 PRO HA H 4.458 0.011 1 243 28 28 PRO HB2 H 2.165 0.000 . 244 28 28 PRO HB3 H 1.904 0.000 . 245 28 28 PRO HG2 H 2.051 0.011 . 246 28 28 PRO HG3 H 2.029 0.015 . 247 28 28 PRO HD2 H 3.618 0.000 . 248 28 28 PRO HD3 H 3.618 0.000 . 249 28 28 PRO C C 177.023 0.012 1 250 28 28 PRO CA C 63.701 0.025 1 251 28 28 PRO CB C 32.080 0.013 1 252 28 28 PRO CG C 27.392 0.077 1 253 28 28 PRO CD C 50.739 0.096 1 254 29 29 SER H H 8.326 0.006 1 255 29 29 SER HA H 4.470 0.003 1 256 29 29 SER HB2 H 3.848 0.000 . 257 29 29 SER HB3 H 3.757 0.003 . 258 29 29 SER C C 174.783 0.038 1 259 29 29 SER CA C 58.418 0.038 1 260 29 29 SER CB C 63.981 0.007 1 261 29 29 SER N N 114.977 0.065 1 262 30 30 GLU H H 9.248 0.007 1 263 30 30 GLU HA H 3.871 0.010 1 264 30 30 GLU HB2 H 2.131 0.008 . 265 30 30 GLU HB3 H 1.982 0.004 . 266 30 30 GLU HG2 H 2.406 0.000 . 267 30 30 GLU HG3 H 2.356 0.000 . 268 30 30 GLU C C 176.330 0.009 1 269 30 30 GLU CA C 57.012 0.074 1 270 30 30 GLU CB C 27.485 0.107 1 271 30 30 GLU CG C 36.401 0.258 1 272 30 30 GLU N N 126.317 0.048 1 273 31 31 GLY H H 8.350 0.008 1 274 31 31 GLY HA2 H 4.121 0.026 . 275 31 31 GLY HA3 H 3.582 0.007 . 276 31 31 GLY C C 172.756 0.030 1 277 31 31 GLY CA C 45.134 0.032 1 278 31 31 GLY N N 103.156 0.052 1 279 32 32 LEU H H 7.540 0.006 1 280 32 32 LEU HA H 4.904 0.012 1 281 32 32 LEU HB2 H 1.654 0.021 . 282 32 32 LEU HB3 H 1.648 0.000 . 283 32 32 LEU HG H 1.607 0.000 1 284 32 32 LEU HD1 H 0.876 0.000 . 285 32 32 LEU HD2 H 0.794 0.019 . 286 32 32 LEU C C 176.341 0.020 1 287 32 32 LEU CA C 52.980 0.095 1 288 32 32 LEU CB C 46.632 0.060 1 289 32 32 LEU CG C 25.950 0.000 1 290 32 32 LEU CD1 C 23.012 . . 291 32 32 LEU CD2 C 23.275 . . 292 32 32 LEU N N 116.348 0.061 1 293 33 33 CYS H H 9.543 0.012 1 294 33 33 CYS HA H 4.857 0.017 1 295 33 33 CYS C C 170.687 0.005 1 296 33 33 CYS CA C 52.256 0.084 1 297 33 33 CYS CB C 41.289 0.000 1 298 33 33 CYS N N 118.196 0.063 1 299 35 35 PRO HA H 3.793 . 1 300 35 35 PRO HB2 H 2.030 0.006 . 301 35 35 PRO HB3 H 2.030 0.006 . 302 35 35 PRO C C 178.315 0.000 1 303 35 35 PRO CA C 63.037 0.025 1 304 35 35 PRO CB C 31.156 0.024 1 305 36 36 GLY H H 9.145 0.016 1 306 36 36 GLY HA2 H 4.088 0.000 . 307 36 36 GLY HA3 H 4.088 0.000 . 308 36 36 GLY C C 174.129 0.004 1 309 36 36 GLY CA C 45.257 0.000 1 310 36 36 GLY N N 116.163 0.070 1 311 37 37 HIS H H 7.861 0.005 1 312 37 37 HIS HA H 5.193 0.007 1 313 37 37 HIS HB2 H 2.665 0.018 . 314 37 37 HIS HB3 H 2.665 0.018 . 315 37 37 HIS C C 173.040 0.019 1 316 37 37 HIS CA C 55.192 0.023 1 317 37 37 HIS CB C 32.923 0.031 1 318 37 37 HIS N N 118.906 0.100 1 319 38 38 HIS H H 9.063 0.009 1 320 38 38 HIS HA H 5.251 0.010 1 321 38 38 HIS HB2 H 3.486 0.000 . 322 38 38 HIS HB3 H 3.471 0.000 . 323 38 38 HIS C C 172.074 0.014 1 324 38 38 HIS CA C 53.796 0.080 1 325 38 38 HIS CB C 30.299 0.058 1 326 38 38 HIS N N 116.291 0.064 1 327 39 39 ILE H H 8.708 0.004 1 328 39 39 ILE HA H 5.336 0.013 1 329 39 39 ILE HB H 1.387 0.006 1 330 39 39 ILE HG12 H 1.402 0.001 . 331 39 39 ILE HG13 H 1.402 0.001 . 332 39 39 ILE HG2 H 0.759 0.010 1 333 39 39 ILE HD1 H 0.754 0.000 1 334 39 39 ILE C C 175.670 0.000 1 335 39 39 ILE CA C 61.350 0.100 1 336 39 39 ILE CB C 43.272 0.102 1 337 39 39 ILE CG1 C 29.661 0.074 1 338 39 39 ILE CG2 C 15.703 0.061 1 339 39 39 ILE CD1 C 14.163 0.000 1 340 39 39 ILE N N 123.718 0.058 1 341 40 40 SER HA H 4.633 0.019 1 342 40 40 SER C C 176.288 0.000 1 343 40 40 SER CA C 57.908 0.080 1 344 40 40 SER CB C 64.802 0.000 1 345 41 41 GLU H H 9.264 0.004 1 346 41 41 GLU HA H 4.031 0.032 1 347 41 41 GLU HB2 H 2.133 0.000 . 348 41 41 GLU HB3 H 2.133 0.000 . 349 41 41 GLU HG2 H 2.411 0.000 . 350 41 41 GLU HG3 H 2.411 0.000 . 351 41 41 GLU C C 177.201 0.013 1 352 41 41 GLU CA C 59.889 0.063 1 353 41 41 GLU CB C 29.540 0.090 1 354 41 41 GLU N N 121.867 0.042 1 355 42 42 ASP H H 8.004 0.005 1 356 42 42 ASP HA H 4.556 0.005 1 357 42 42 ASP HB2 H 3.114 0.000 . 358 42 42 ASP HB3 H 2.673 0.010 . 359 42 42 ASP C C 177.386 0.031 1 360 42 42 ASP CA C 52.969 0.057 1 361 42 42 ASP CB C 40.478 . 1 362 42 42 ASP N N 113.900 0.033 1 363 43 43 GLY H H 7.925 0.005 1 364 43 43 GLY HA2 H 4.100 0.013 . 365 43 43 GLY HA3 H 3.643 0.005 . 366 43 43 GLY C C 174.234 0.000 1 367 43 43 GLY CA C 45.768 0.074 1 368 43 43 GLY N N 108.501 0.050 1 369 44 44 ARG H H 7.765 0.005 1 370 44 44 ARG HA H 4.222 0.027 1 371 44 44 ARG HB2 H 1.741 0.000 . 372 44 44 ARG HB3 H 1.736 0.023 . 373 44 44 ARG HG2 H 1.497 0.012 . 374 44 44 ARG HG3 H 1.497 0.012 . 375 44 44 ARG HD2 H 3.105 0.000 . 376 44 44 ARG HD3 H 3.105 0.000 . 377 44 44 ARG C C 175.656 0.011 1 378 44 44 ARG CA C 57.419 0.080 1 379 44 44 ARG CB C 31.311 0.052 1 380 44 44 ARG CG C 27.301 0.000 1 381 44 44 ARG N N 116.357 0.043 1 382 45 45 ASP H H 8.083 0.011 1 383 45 45 ASP HA H 5.240 0.018 1 384 45 45 ASP HB2 H 2.434 0.032 . 385 45 45 ASP HB3 H 2.512 0.001 . 386 45 45 ASP C C 174.199 0.021 1 387 45 45 ASP CA C 52.929 0.063 1 388 45 45 ASP CB C 45.567 0.079 1 389 45 45 ASP N N 116.824 0.046 1 390 46 46 CYS H H 8.429 0.014 1 391 46 46 CYS HA H 5.356 0.005 1 392 46 46 CYS HB2 H 2.729 0.015 . 393 46 46 CYS HB3 H 2.729 0.015 . 394 46 46 CYS C C 173.406 0.009 1 395 46 46 CYS CA C 53.155 0.041 1 396 46 46 CYS CB C 39.305 0.079 1 397 46 46 CYS N N 116.217 0.052 1 398 47 47 ILE H H 8.952 0.009 1 399 47 47 ILE HA H 4.220 0.018 1 400 47 47 ILE HG2 H 0.879 0.012 1 401 47 47 ILE HD1 H 0.364 0.007 1 402 47 47 ILE C C 175.230 0.016 1 403 47 47 ILE CA C 62.258 0.026 1 404 47 47 ILE CG1 C 27.184 0.000 1 405 47 47 ILE CG2 C 17.345 0.000 1 406 47 47 ILE CD1 C 13.853 0.000 1 407 47 47 ILE N N 125.663 0.068 1 408 48 48 SER H H 8.793 0.005 1 409 48 48 SER HA H 4.259 0.000 1 410 48 48 SER HB2 H 3.711 0.024 . 411 48 48 SER HB3 H 3.711 0.024 . 412 48 48 SER C C 176.361 0.025 1 413 48 48 SER CA C 59.502 0.066 1 414 48 48 SER CB C 63.242 0.063 1 415 48 48 SER N N 120.833 0.042 1 416 49 49 CYS H H 8.540 0.009 1 417 49 49 CYS HA H 4.738 0.009 1 418 49 49 CYS HB2 H 1.943 0.000 . 419 49 49 CYS HB3 H 1.943 0.000 . 420 49 49 CYS C C 173.699 0.008 1 421 49 49 CYS CA C 53.648 0.040 1 422 49 49 CYS CB C 37.246 0.003 1 423 49 49 CYS N N 124.641 0.074 1 424 50 50 LYS H H 10.032 0.007 1 425 50 50 LYS HA H 4.428 0.014 1 426 50 50 LYS HB2 H 1.751 0.003 . 427 50 50 LYS HB3 H 1.751 0.003 . 428 50 50 LYS HG2 H 1.288 0.010 . 429 50 50 LYS HG3 H 1.288 0.010 . 430 50 50 LYS C C 175.215 0.002 1 431 50 50 LYS CA C 55.636 0.026 1 432 50 50 LYS CB C 32.840 0.014 1 433 50 50 LYS N N 124.676 0.059 1 434 51 51 TYR H H 8.786 0.008 1 435 51 51 TYR HA H 4.051 0.011 1 436 51 51 TYR HB2 H 3.062 0.000 . 437 51 51 TYR HB3 H 3.003 0.008 . 438 51 51 TYR HD1 H 7.200 0.001 . 439 51 51 TYR HD2 H 7.200 0.001 . 440 51 51 TYR HE1 H 6.901 0.006 . 441 51 51 TYR HE2 H 6.901 0.006 . 442 51 51 TYR C C 177.028 . 1 443 51 51 TYR CA C 60.623 0.066 1 444 51 51 TYR CB C 38.158 0.031 1 445 51 51 TYR CE1 C 119.021 0.000 . 446 51 51 TYR CE2 C 119.021 0.000 . 447 51 51 TYR N N 129.734 0.064 1 448 52 52 GLY H H 9.373 0.011 1 449 52 52 GLY HA2 H 3.555 0.000 . 450 52 52 GLY HA3 H 3.555 0.000 . 451 52 52 GLY C C 177.049 0.000 1 452 52 52 GLY CA C 45.503 0.011 1 453 52 52 GLY N N 120.119 0.038 1 454 53 53 GLN H H 8.505 0.004 1 455 53 53 GLN N N 120.250 0.088 1 456 54 54 ASP HA H 5.290 0.008 1 457 54 54 ASP C C 173.897 0.000 1 458 54 54 ASP CA C 54.441 0.083 1 459 54 54 ASP CB C 44.253 0.000 1 460 55 55 TYR H H 9.161 0.009 1 461 55 55 TYR HA H 5.120 0.008 1 462 55 55 TYR HB2 H 3.010 0.030 . 463 55 55 TYR HB3 H 3.010 0.030 . 464 55 55 TYR HE1 H 6.587 0.012 . 465 55 55 TYR HE2 H 6.587 0.012 . 466 55 55 TYR C C 174.271 0.000 1 467 55 55 TYR CA C 57.659 0.128 1 468 55 55 TYR CB C 44.002 0.073 1 469 55 55 TYR CE1 C 118.689 0.000 . 470 55 55 TYR CE2 C 118.689 0.000 . 471 55 55 TYR N N 114.415 0.058 1 472 56 56 SER H H 8.437 0.009 1 473 56 56 SER HA H 4.521 0.004 1 474 56 56 SER HB2 H 3.940 0.021 . 475 56 56 SER HB3 H 3.940 0.021 . 476 56 56 SER C C 175.920 0.000 1 477 56 56 SER CA C 58.131 0.062 1 478 56 56 SER CB C 65.017 0.044 1 479 56 56 SER N N 111.510 0.069 1 480 57 57 THR H H 9.011 0.008 1 481 57 57 THR HA H 4.649 0.021 1 482 57 57 THR HB H 4.399 0.010 1 483 57 57 THR HG2 H 1.443 0.008 1 484 57 57 THR C C 174.553 0.096 1 485 57 57 THR CA C 63.109 0.090 1 486 57 57 THR CB C 70.663 0.097 1 487 57 57 THR CG2 C 22.214 0.058 1 488 57 57 THR N N 115.784 0.052 1 489 58 58 HIS H H 7.910 0.003 1 490 58 58 HIS HA H 5.220 0.023 1 491 58 58 HIS HB2 H 3.227 0.000 . 492 58 58 HIS HB3 H 3.227 0.00 . 493 58 58 HIS C C 174.678 0.016 1 494 58 58 HIS CA C 54.519 0.109 1 495 58 58 HIS CB C 32.921 0.032 1 496 58 58 HIS N N 117.769 0.089 1 497 59 59 TRP H H 8.845 0.004 1 498 59 59 TRP HA H 5.119 0.008 1 499 59 59 TRP HB2 H 3.171 0.000 . 500 59 59 TRP HB3 H 3.150 0.000 . 501 59 59 TRP HD1 H 7.591 0.004 1 502 59 59 TRP HE1 H 10.353 0.003 1 503 59 59 TRP HE3 H 7.610 0.012 1 504 59 59 TRP C C 178.741 0.006 1 505 59 59 TRP CA C 59.056 0.065 1 506 59 59 TRP CB C 28.193 0.156 1 507 59 59 TRP N N 123.331 0.072 1 508 59 59 TRP NE1 N 130.514 0.080 1 509 60 60 ASN H H 9.797 0.006 1 510 60 60 ASN HA H 5.340 0.015 1 511 60 60 ASN HB2 H 2.692 0.000 . 512 60 60 ASN HB3 H 2.432 0.015 . 513 60 60 ASN C C 172.200 0.000 1 514 60 60 ASN CA C 54.375 0.056 1 515 60 60 ASN CB C 44.914 0.000 1 516 60 60 ASN N N 121.609 0.067 1 517 61 61 ASP HB2 H 2.717 0.000 . 518 61 61 ASP HB3 H 2.717 0.000 . 519 61 61 ASP C C 176.076 0.000 1 520 61 61 ASP CA C 51.648 0.071 1 521 61 61 ASP CB C 39.393 0.000 1 522 62 62 LEU H H 8.945 0.004 1 523 62 62 LEU HA H 4.270 0.010 1 524 62 62 LEU HB2 H 1.797 0.032 . 525 62 62 LEU HB3 H 1.797 0.032 . 526 62 62 LEU C C 178.143 0.009 1 527 62 62 LEU CA C 54.839 0.063 1 528 62 62 LEU CB C 43.014 0.039 1 529 62 62 LEU CD1 C 24.652 0.000 . 530 62 62 LEU N N 121.285 0.079 1 531 63 63 LEU H H 8.249 0.004 1 532 63 63 LEU HA H 4.447 0.006 1 533 63 63 LEU HB2 H 1.607 0.000 . 534 63 63 LEU HB3 H 1.540 0.022 . 535 63 63 LEU HG H 1.457 0.000 1 536 63 63 LEU HD1 H 0.930 0.000 . 537 63 63 LEU HD2 H 0.875 0.007 . 538 63 63 LEU C C 175.095 0.007 1 539 63 63 LEU CA C 55.124 0.043 1 540 63 63 LEU CB C 41.914 0.053 1 541 63 63 LEU CG C 27.265 0.000 1 542 63 63 LEU CD1 C 23.974 0.887 . 543 63 63 LEU CD2 C 25.175 0.000 . 544 63 63 LEU N N 119.414 0.085 1 545 64 64 PHE H H 6.639 0.005 1 546 64 64 PHE HA H 3.788 0.013 1 547 64 64 PHE HB2 H 2.893 0.023 . 548 64 64 PHE HB3 H 2.821 0.015 . 549 64 64 PHE HD1 H 6.946 0.000 . 550 64 64 PHE HD2 H 6.946 0.000 . 551 64 64 PHE HE1 H 7.208 0.021 . 552 64 64 PHE HE2 H 7.208 0.021 . 553 64 64 PHE HZ H 6.897 0.007 1 554 64 64 PHE C C 174.728 0.016 1 555 64 64 PHE CA C 54.147 0.069 1 556 64 64 PHE CB C 40.662 0.061 1 557 64 64 PHE N N 112.331 0.038 1 558 65 65 CYS H H 8.420 0.009 1 559 65 65 CYS HA H 4.457 0.014 1 560 65 65 CYS HB2 H 3.267 0.002 . 561 65 65 CYS HB3 H 2.985 0.010 . 562 65 65 CYS C C 172.521 0.129 1 563 65 65 CYS CA C 57.753 0.066 1 564 65 65 CYS CB C 46.504 0.063 1 565 65 65 CYS N N 117.639 0.050 1 566 66 66 LEU H H 8.790 0.003 1 567 66 66 LEU HA H 4.221 0.009 1 568 66 66 LEU HB2 H 1.609 0.000 . 569 66 66 LEU HB3 H 1.577 0.000 . 570 66 66 LEU HG H 1.369 0.000 1 571 66 66 LEU HD1 H 0.879 0.000 . 572 66 66 LEU HD2 H 0.876 0.005 . 573 66 66 LEU C C 175.897 0.023 1 574 66 66 LEU CA C 54.483 0.077 1 575 66 66 LEU CB C 41.011 0.000 1 576 66 66 LEU CG C 25.223 0.000 1 577 66 66 LEU CD1 C 23.140 0.074 . 578 66 66 LEU CD2 C 23.247 0.000 . 579 66 66 LEU N N 124.005 0.053 1 580 67 67 ARG H H 8.373 0.004 1 581 67 67 ARG HA H 4.221 0.003 1 582 67 67 ARG HB2 H 1.819 0.005 . 583 67 67 ARG HB3 H 1.750 0.000 . 584 67 67 ARG HD2 H 3.224 0.000 . 585 67 67 ARG HD3 H 3.145 0.000 . 586 67 67 ARG C C 177.716 0.000 1 587 67 67 ARG CA C 57.215 0.049 1 588 67 67 ARG N N 120.045 0.070 1 589 69 69 THR H H 10.115 . 1 590 69 69 THR HA H 4.258 0.014 1 591 69 69 THR HB H 3.993 0.006 1 592 69 69 THR HG2 H 1.221 0.001 1 593 69 69 THR C C 174.345 0.000 1 594 69 69 THR CA C 63.274 0.097 1 595 69 69 THR CB C 69.838 0.089 1 596 69 69 THR CG2 C 22.020 0.060 1 597 69 69 THR N N 122.492 . 1 598 70 70 ARG H H 8.790 0.007 1 599 70 70 ARG HA H 4.643 0.005 1 600 70 70 ARG HB2 H 1.849 0.016 . 601 70 70 ARG HB3 H 1.764 0.016 . 602 70 70 ARG HG2 H 1.624 0.000 . 603 70 70 ARG HG3 H 1.624 0.000 . 604 70 70 ARG HD2 H 3.213 0.000 . 605 70 70 ARG HD3 H 3.156 0.000 . 606 70 70 ARG C C 175.954 0.002 1 607 70 70 ARG CA C 54.268 0.049 1 608 70 70 ARG CB C 31.071 0.062 1 609 70 70 ARG CG C 26.994 0.000 1 610 70 70 ARG N N 127.020 0.046 1 611 71 71 CYS H H 8.939 0.007 1 612 71 71 CYS HA H 4.098 0.000 1 613 71 71 CYS C C 174.753 0.017 1 614 71 71 CYS CA C 53.367 0.006 1 615 71 71 CYS CB C 35.112 0.000 1 616 71 71 CYS N N 123.280 0.073 1 617 72 72 ASP H H 9.077 0.007 1 618 72 72 ASP HA H 4.721 0.005 1 619 72 72 ASP HB2 H 2.711 0.015 . 620 72 72 ASP HB3 H 2.560 0.023 . 621 72 72 ASP C C 176.492 0.004 1 622 72 72 ASP CA C 53.331 0.024 1 623 72 72 ASP CB C 42.902 0.100 1 624 72 72 ASP N N 125.289 0.053 1 625 73 73 SER H H 8.712 0.009 1 626 73 73 SER HA H 4.213 0.010 1 627 73 73 SER HB2 H 3.888 0.013 . 628 73 73 SER HB3 H 3.888 0.013 . 629 73 73 SER C C 175.450 0.000 1 630 73 73 SER CA C 60.281 0.051 1 631 73 73 SER CB C 62.774 0.026 1 632 73 73 SER N N 114.660 0.053 1 633 74 74 GLY H H 8.751 0.005 1 634 74 74 GLY HA2 H 4.093 0.024 . 635 74 74 GLY HA3 H 3.800 0.000 . 636 74 74 GLY C C 173.484 0.021 1 637 74 74 GLY CA C 45.002 0.025 1 638 74 74 GLY N N 112.391 0.045 1 639 75 75 GLU H H 7.910 0.004 1 640 75 75 GLU HA H 4.848 0.000 1 641 75 75 GLU HB2 H 2.247 0.000 . 642 75 75 GLU HB3 H 2.247 0.000 . 643 75 75 GLU C C 175.782 0.024 1 644 75 75 GLU CA C 54.470 0.000 1 645 75 75 GLU N N 118.282 0.066 1 646 76 76 VAL HA H 4.369 0.003 1 647 76 76 VAL HB H 2.004 0.001 1 648 76 76 VAL HG1 H 0.845 0.000 . 649 76 76 VAL HG2 H 0.864 0.000 . 650 76 76 VAL C C 174.623 0.027 1 651 76 76 VAL CA C 59.801 0.053 1 652 76 76 VAL CB C 34.742 0.042 1 653 76 76 VAL CG1 C 20.738 0.000 . 654 76 76 VAL CG2 C 20.992 0.000 . 655 77 77 GLU H H 8.579 0.004 1 656 77 77 GLU HA H 4.603 0.006 1 657 77 77 GLU HB2 H 2.301 0.000 . 658 77 77 GLU HB3 H 1.926 0.001 . 659 77 77 GLU C C 175.985 0.008 1 660 77 77 GLU CA C 56.581 0.064 1 661 77 77 GLU CG C 37.465 0.000 1 662 77 77 GLU N N 125.280 0.048 1 663 78 78 LEU H H 9.039 0.007 1 664 78 78 LEU HA H 4.350 0.007 1 665 78 78 LEU HB2 H 1.682 0.000 . 666 78 78 LEU HB3 H 1.617 0.004 . 667 78 78 LEU HG H 1.437 0.000 1 668 78 78 LEU HD1 H 0.898 0.036 . 669 78 78 LEU HD2 H 0.898 0.036 . 670 78 78 LEU C C 177.653 0.000 1 671 78 78 LEU CA C 56.262 0.073 1 672 78 78 LEU CB C 43.048 0.002 1 673 78 78 LEU N N 131.379 0.037 1 674 79 79 SER H H 7.561 0.006 1 675 79 79 SER HA H 4.848 0.000 1 676 79 79 SER HB2 H 3.764 0.003 . 677 79 79 SER HB3 H 3.764 0.003 . 678 79 79 SER C C 171.245 0.000 1 679 79 79 SER CA C 55.353 0.000 1 680 79 79 SER CB C 64.194 0.089 1 681 79 79 SER N N 111.719 0.078 1 682 80 80 PRO HA H 4.597 0.020 1 683 80 80 PRO HB2 H 1.991 0.000 . 684 80 80 PRO HB3 H 1.956 0.023 . 685 80 80 PRO HG2 H 2.013 0.000 . 686 80 80 PRO HG3 H 1.882 0.035 . 687 80 80 PRO HD2 H 3.750 0.012 . 688 80 80 PRO HD3 H 3.690 0.000 . 689 80 80 PRO C C 176.268 0.000 1 690 80 80 PRO CA C 61.907 0.020 1 691 80 80 PRO CB C 32.409 0.008 1 692 80 80 PRO CG C 26.272 0.241 1 693 80 80 PRO CD C 50.819 0.024 1 694 81 81 CYS H H 8.593 0.004 1 695 81 81 CYS HA H 4.646 0.000 1 696 81 81 CYS C C 174.308 0.000 1 697 81 81 CYS CA C 57.731 0.062 1 698 81 81 CYS N N 121.855 0.036 1 699 82 82 THR H H 9.068 0.011 1 700 82 82 THR HA H 4.451 0.031 1 701 82 82 THR HB H 4.128 0.000 1 702 82 82 THR HG2 H 1.229 0.017 1 703 82 82 THR C C 175.669 0.021 1 704 82 82 THR CA C 59.690 0.014 1 705 82 82 THR CB C 70.547 0.000 1 706 82 82 THR N N 118.858 0.057 1 707 83 83 THR H H 7.897 0.009 1 708 83 83 THR HA H 4.360 0.036 1 709 83 83 THR HB H 4.308 0.046 1 710 83 83 THR HG2 H 1.234 0.010 1 711 83 83 THR C C 175.635 0.023 1 712 83 83 THR CA C 65.205 0.115 1 713 83 83 THR CB C 68.315 0.190 1 714 83 83 THR CG2 C 22.986 0.112 1 715 83 83 THR N N 104.990 0.067 1 716 84 84 THR H H 7.612 0.006 1 717 84 84 THR HA H 5.005 0.017 1 718 84 84 THR HB H 4.538 0.003 1 719 84 84 THR HG2 H 1.020 0.021 1 720 84 84 THR C C 173.973 0.012 1 721 84 84 THR CA C 60.196 0.074 1 722 84 84 THR CB C 69.962 0.061 1 723 84 84 THR CG2 C 19.878 0.271 1 724 84 84 THR N N 106.062 0.061 1 725 85 85 ARG H H 7.272 0.004 1 726 85 85 ARG HA H 4.178 0.005 1 727 85 85 ARG HB2 H 1.983 0.000 . 728 85 85 ARG HB3 H 1.853 0.000 . 729 85 85 ARG HG2 H 1.479 0.000 . 730 85 85 ARG HG3 H 1.479 0.000 . 731 85 85 ARG HE H 7.207 0.004 1 732 85 85 ARG C C 172.027 0.011 1 733 85 85 ARG CA C 56.095 0.063 1 734 85 85 ARG CB C 33.612 0.013 1 735 85 85 ARG N N 123.599 0.056 1 736 85 85 ARG NE N 85.915 0.000 1 737 86 86 ASN H H 7.587 0.004 1 738 86 86 ASN HA H 4.205 0.000 1 739 86 86 ASN HB2 H 2.379 0.000 . 740 86 86 ASN HB3 H 2.379 0.000 . 741 86 86 ASN C C 175.443 0.001 1 742 86 86 ASN CA C 51.464 0.063 1 743 86 86 ASN N N 120.881 0.061 1 744 88 88 VAL C C 175.103 0.000 1 745 88 88 VAL CA C 62.607 0.017 1 746 89 89 CYS H H 8.780 0.002 1 747 89 89 CYS HA H 5.427 0.023 1 748 89 89 CYS HB2 H 2.737 0.000 . 749 89 89 CYS HB3 H 2.737 0.000 . 750 89 89 CYS C C 173.856 0.003 1 751 89 89 CYS CA C 53.439 0.101 1 752 89 89 CYS CB C 43.129 0.024 1 753 89 89 CYS N N 126.967 0.058 1 754 90 90 GLN H H 9.127 0.005 1 755 90 90 GLN HB2 H 1.952 0.000 . 756 90 90 GLN HB3 H 1.952 0.000 . 757 90 90 GLN C C 174.434 0.000 1 758 90 90 GLN CA C 54.497 0.000 1 759 90 90 GLN N N 121.060 0.058 1 760 91 91 CYS HA H 4.462 0.000 1 761 91 91 CYS HB2 H 3.890 0.000 . 762 91 91 CYS HB3 H 3.890 0.000 . 763 91 91 CYS C C 174.667 0.000 1 764 92 92 GLU H H 7.880 0.006 1 765 92 92 GLU HA H 4.058 0.019 1 766 92 92 GLU HB2 H 1.917 0.024 . 767 92 92 GLU HB3 H 1.917 0.024 . 768 92 92 GLU C C 175.512 0.013 1 769 92 92 GLU CA C 56.134 0.225 1 770 92 92 GLU CB C 32.689 0.000 1 771 92 92 GLU CG C 35.762 0.000 1 772 92 92 GLU N N 119.831 0.105 1 773 93 93 GLU H H 8.695 0.005 1 774 93 93 GLU HA H 4.077 0.013 1 775 93 93 GLU HB2 H 1.978 0.014 . 776 93 93 GLU HB3 H 1.978 0.014 . 777 93 93 GLU HG2 H 2.287 0.007 . 778 93 93 GLU HG3 H 2.287 0.007 . 779 93 93 GLU C C 176.642 0.010 1 780 93 93 GLU CA C 58.452 0.063 1 781 93 93 GLU CB C 29.866 0.108 1 782 93 93 GLU CG C 35.881 0.000 1 783 93 93 GLU N N 123.038 0.072 1 784 94 94 GLY H H 8.630 0.005 1 785 94 94 GLY HA2 H 3.983 0.000 . 786 94 94 GLY HA3 H 3.983 0.000 . 787 94 94 GLY C C 174.134 0.000 1 788 94 94 GLY CA C 45.366 0.183 1 789 94 94 GLY N N 113.317 0.052 1 790 95 95 THR H H 7.909 0.009 1 791 95 95 THR HA H 4.308 0.003 1 792 95 95 THR HB H 4.120 0.007 1 793 95 95 THR HG2 H 1.134 0.000 1 794 95 95 THR C C 174.133 0.000 1 795 95 95 THR CA C 61.993 0.056 1 796 95 95 THR CB C 69.802 0.060 1 797 95 95 THR N N 113.356 0.042 1 798 97 97 ARG HA H 4.262 0.000 1 799 97 97 ARG HB2 H 1.730 0.014 . 800 97 97 ARG HB3 H 1.730 0.014 . 801 97 97 ARG HG2 H 1.415 0.006 . 802 97 97 ARG HG3 H 1.374 0.000 . 803 97 97 ARG HD2 H 3.149 0.000 . 804 97 97 ARG HD3 H 3.116 0.009 . 805 97 97 ARG C C 174.552 0.000 1 806 97 97 ARG CA C 55.546 0.034 1 807 97 97 ARG CB C 33.512 0.063 1 808 97 97 ARG CG C 26.558 0.023 1 809 97 97 ARG CD C 43.499 0.048 1 810 98 98 GLU H H 8.777 0.006 1 811 98 98 GLU HA H 4.697 0.019 1 812 98 98 GLU HB2 H 2.238 0.016 . 813 98 98 GLU HB3 H 2.139 0.000 . 814 98 98 GLU HG2 H 2.539 0.000 . 815 98 98 GLU HG3 H 2.520 0.012 . 816 98 98 GLU C C 177.444 0.007 1 817 98 98 GLU CA C 56.449 0.011 1 818 98 98 GLU CB C 30.807 0.081 1 819 98 98 GLU CG C 37.069 0.072 1 820 98 98 GLU N N 124.421 0.086 1 821 99 99 GLU H H 8.954 0.012 1 822 99 99 GLU HA H 4.127 0.004 1 823 99 99 GLU HB2 H 2.023 0.000 . 824 99 99 GLU HB3 H 2.004 0.010 . 825 99 99 GLU C C 177.189 . 1 826 99 99 GLU CA C 58.849 0.055 1 827 99 99 GLU CB C 29.846 0.077 1 828 99 99 GLU CG C 36.124 0.004 1 829 99 99 GLU N N 123.158 0.062 1 830 100 100 ASP H H 8.682 0.008 1 831 100 100 ASP HA H 4.526 0.006 1 832 100 100 ASP HB2 H 2.831 0.013 . 833 100 100 ASP HB3 H 2.831 0.013 . 834 100 100 ASP C C 175.610 0.005 1 835 100 100 ASP CA C 55.075 0.079 1 836 100 100 ASP CB C 40.151 0.078 1 837 100 100 ASP N N 117.588 0.030 1 838 101 101 SER H H 7.794 0.004 1 839 101 101 SER HA H 4.915 0.005 1 840 101 101 SER HB2 H 3.952 0.013 . 841 101 101 SER HB3 H 3.952 0.013 . 842 101 101 SER C C 174.463 0.004 1 843 101 101 SER CA C 55.433 0.069 1 844 101 101 SER CB C 64.886 0.031 1 845 101 101 SER N N 114.620 0.053 1 846 102 102 PRO HA H 4.662 0.043 1 847 102 102 PRO HB2 H 2.191 0.023 . 848 102 102 PRO HB3 H 2.191 0.023 . 849 102 102 PRO HG2 H 2.00 0.000 . 850 102 102 PRO HG3 H 2.00 0.000 . 851 102 102 PRO C C 176.792 0.000 1 852 102 102 PRO CA C 63.600 0.075 1 853 102 102 PRO CB C 31.680 0.070 1 854 103 103 GLU H H 8.111 0.004 1 855 103 103 GLU HA H 4.234 0.020 1 856 103 103 GLU HB2 H 2.110 0.001 . 857 103 103 GLU HB3 H 1.847 0.009 . 858 103 103 GLU HG2 H 2.233 0.000 . 859 103 103 GLU HG3 H 2.233 0.000 . 860 103 103 GLU C C 175.665 0.009 1 861 103 103 GLU CA C 56.409 . 1 862 103 103 GLU CB C 30.350 0.089 1 863 103 103 GLU CG C 36.202 0.000 1 864 103 103 GLU N N 120.028 0.043 1 865 104 104 MET H H 8.030 0.004 1 866 104 104 MET HA H 4.439 0.006 1 867 104 104 MET HG2 H 2.559 0.000 . 868 104 104 MET HG3 H 2.559 0.000 . 869 104 104 MET C C 176.161 0.003 1 870 104 104 MET CA C 55.487 0.007 1 871 104 104 MET CB C 33.867 0.000 1 872 104 104 MET N N 117.631 0.051 1 873 105 105 CYS H H 8.515 0.004 1 874 105 105 CYS HB2 H 2.840 0.000 . 875 105 105 CYS HB3 H 2.840 0.000 . 876 105 105 CYS C C 174.246 0.000 1 877 105 105 CYS CA C 56.937 0.000 1 878 105 105 CYS N N 119.903 0.134 1 879 108 108 CYS H H 9.242 0.013 1 880 108 108 CYS HA H 4.518 0.000 1 881 108 108 CYS C C 176.605 0.000 1 882 108 108 CYS CA C 56.000 0.094 1 883 108 108 CYS CB C 43.508 0.000 1 884 108 108 CYS N N 115.228 0.098 1 885 109 109 ARG H H 10.310 0.011 1 886 109 109 ARG HA H 4.374 0.007 1 887 109 109 ARG HB2 H 1.967 0.010 . 888 109 109 ARG HB3 H 1.967 0.010 . 889 109 109 ARG C C 176.762 0.031 1 890 109 109 ARG CA C 57.653 0.086 1 891 109 109 ARG CB C 31.265 0.060 1 892 109 109 ARG CG C 27.437 0.000 1 893 109 109 ARG CD C 44.186 0.000 1 894 109 109 ARG N N 125.907 0.087 1 895 110 110 THR H H 8.515 0.004 1 896 110 110 THR HA H 4.253 0.010 1 897 110 110 THR HB H 4.192 0.004 1 898 110 110 THR C C 175.041 0.050 1 899 110 110 THR CA C 62.420 0.065 1 900 110 110 THR CB C 69.218 0.129 1 901 110 110 THR N N 110.081 0.056 1 902 111 111 GLY H H 7.417 0.006 1 903 111 111 GLY C C 171.771 0.009 1 904 111 111 GLY CA C 44.300 0.047 1 905 111 111 GLY N N 108.056 0.041 1 906 112 112 CYS H H 8.725 0.004 1 907 112 112 CYS HA H 5.018 0.011 1 908 112 112 CYS HB2 H 2.499 0.001 . 909 112 112 CYS HB3 H 2.499 0.001 . 910 112 112 CYS C C 172.756 0.000 1 911 112 112 CYS CA C 52.884 0.061 1 912 112 112 CYS CB C 39.765 0.057 1 913 112 112 CYS N N 117.840 0.057 1 914 113 113 PRO HA H 4.464 0.008 1 915 113 113 PRO HB2 H 2.429 0.049 . 916 113 113 PRO HB3 H 1.699 0.002 . 917 113 113 PRO C C 174.925 0.008 1 918 113 113 PRO CA C 62.640 0.008 1 919 113 113 PRO CB C 32.707 0.123 1 920 113 113 PRO CG C 27.423 0.000 1 921 113 113 PRO CD C 50.673 0.000 1 922 114 114 ARG H H 8.326 0.002 1 923 114 114 ARG HA H 4.320 0.000 1 924 114 114 ARG HB2 H 1.774 0.010 . 925 114 114 ARG HB3 H 1.774 0.010 . 926 114 114 ARG C C 177.418 0.020 1 927 114 114 ARG CA C 58.015 0.019 1 928 114 114 ARG CB C 29.867 0.102 1 929 114 114 ARG CG C 26.550 0.000 1 930 114 114 ARG CD C 41.510 0.000 1 931 114 114 ARG N N 120.617 0.045 1 932 115 115 GLY H H 8.922 0.007 1 933 115 115 GLY HA2 H 3.744 0.013 . 934 115 115 GLY HA3 H 3.744 0.013 . 935 115 115 GLY C C 173.842 0.058 1 936 115 115 GLY CA C 45.148 0.029 1 937 115 115 GLY N N 113.101 0.050 1 938 116 116 MET H H 8.021 0.004 1 939 116 116 MET HA H 4.979 0.007 1 940 116 116 MET HB2 H 1.950 0.013 . 941 116 116 MET HB3 H 1.950 0.013 . 942 116 116 MET HG2 H 2.321 0.001 . 943 116 116 MET HG3 H 2.309 0.004 . 944 116 116 MET HE H 1.720 0.000 1 945 116 116 MET C C 174.546 0.016 1 946 116 116 MET CA C 54.587 0.060 1 947 116 116 MET CB C 36.486 0.061 1 948 116 116 MET CG C 33.254 0.022 1 949 116 116 MET N N 117.851 0.038 1 950 117 117 VAL H H 9.159 0.005 1 951 117 117 VAL HA H 4.422 0.005 1 952 117 117 VAL HB H 1.927 0.005 1 953 117 117 VAL HG1 H 0.868 0.004 . 954 117 117 VAL HG2 H 0.894 0.000 . 955 117 117 VAL C C 174.181 0.006 1 956 117 117 VAL CA C 60.023 0.070 1 957 117 117 VAL CB C 35.116 0.064 1 958 117 117 VAL CG1 C 20.756 0.000 . 959 117 117 VAL CG2 C 20.921 0.001 . 960 117 117 VAL N N 118.036 0.049 1 961 118 118 LYS H H 8.479 0.007 1 962 118 118 LYS HA H 4.822 0.019 1 963 118 118 LYS HB2 H 1.836 0.009 . 964 118 118 LYS HB3 H 1.713 0.001 . 965 118 118 LYS HG2 H 1.223 0.015 . 966 118 118 LYS HG3 H 1.195 0.011 . 967 118 118 LYS HD2 H 1.678 0.017 . 968 118 118 LYS HD3 H 1.631 0.000 . 969 118 118 LYS HE2 H 3.005 0.000 . 970 118 118 LYS HE3 H 2.936 0.007 . 971 118 118 LYS C C 177.160 0.016 1 972 118 118 LYS CA C 56.994 0.024 1 973 118 118 LYS CB C 33.162 0.057 1 974 118 118 LYS CG C 24.714 0.092 1 975 118 118 LYS CD C 29.055 0.052 1 976 118 118 LYS CE C 41.804 0.049 1 977 118 118 LYS N N 126.658 0.057 1 978 119 119 VAL H H 8.948 0.005 1 979 119 119 VAL HA H 4.532 0.007 1 980 119 119 VAL HB H 2.273 0.009 1 981 119 119 VAL HG1 H 0.730 0.006 . 982 119 119 VAL HG2 H 0.870 0.002 . 983 119 119 VAL C C 175.324 0.010 1 984 119 119 VAL CA C 60.981 0.045 1 985 119 119 VAL CB C 33.571 0.087 1 986 119 119 VAL CG1 C 19.485 0.017 . 987 119 119 VAL CG2 C 21.695 0.100 . 988 119 119 VAL N N 121.829 0.064 1 989 120 120 GLY H H 7.659 0.007 1 990 120 120 GLY HA2 H 4.265 0.018 . 991 120 120 GLY HA3 H 3.974 0.010 . 992 120 120 GLY C C 172.402 0.013 1 993 120 120 GLY CA C 45.296 0.072 1 994 120 120 GLY N N 110.436 0.029 1 995 121 121 ASP H H 8.261 0.004 1 996 121 121 ASP HA H 4.736 0.016 1 997 121 121 ASP HB2 H 2.663 0.006 . 998 121 121 ASP HB3 H 2.358 0.004 . 999 121 121 ASP C C 174.875 0.008 1 1000 121 121 ASP CA C 53.758 0.077 1 1001 121 121 ASP CB C 43.210 0.046 1 1002 121 121 ASP N N 120.677 0.055 1 1003 122 122 CYS H H 8.560 0.008 1 1004 122 122 CYS HA H 4.751 0.000 1 1005 122 122 CYS HB2 H 2.985 0.003 . 1006 122 122 CYS HB3 H 2.985 0.003 . 1007 122 122 CYS C C 174.456 0.021 1 1008 122 122 CYS CA C 55.402 0.087 1 1009 122 122 CYS N N 119.306 0.043 1 1010 123 123 THR H H 9.449 0.006 1 1011 123 123 THR HA H 4.854 0.010 1 1012 123 123 THR HB H 4.255 0.012 1 1013 123 123 THR HG2 H 1.110 0.003 1 1014 123 123 THR C C 172.348 0.000 1 1015 123 123 THR CA C 59.858 0.066 1 1016 123 123 THR CB C 69.845 0.024 1 1017 123 123 THR CG2 C 20.981 0.000 1 1018 123 123 THR N N 124.567 0.101 1 1019 124 124 PRO HA H 4.585 0.000 1 1020 124 124 PRO HD2 H 3.670 0.000 . 1021 124 124 PRO HD3 H 3.670 0.000 . 1022 124 124 PRO C C 177.151 0.000 1 1023 124 124 PRO CA C 64.601 0.093 1 1024 124 124 PRO CB C 31.167 0.000 1 1025 125 125 TRP H H 7.544 0.010 1 1026 125 125 TRP HA H 5.621 0.017 1 1027 125 125 TRP HB2 H 3.660 0.003 . 1028 125 125 TRP HB3 H 3.088 0.010 . 1029 125 125 TRP HE1 H 10.237 0.001 1 1030 125 125 TRP C C 175.135 0.017 1 1031 125 125 TRP CA C 55.752 0.051 1 1032 125 125 TRP CB C 30.336 0.086 1 1033 125 125 TRP N N 114.761 0.072 1 1034 125 125 TRP NE1 N 129.398 0.010 1 1035 126 126 SER H H 7.721 0.004 1 1036 126 126 SER HA H 4.406 0.034 1 1037 126 126 SER HB2 H 3.794 0.000 . 1038 126 126 SER HB3 H 3.766 0.014 . 1039 126 126 SER C C 170.199 0.000 1 1040 126 126 SER CA C 57.873 0.105 1 1041 126 126 SER CB C 65.573 0.019 1 1042 126 126 SER N N 116.286 0.041 1 1043 127 127 ASP H H 7.390 0.010 1 1044 127 127 ASP HA H 4.609 0.020 1 1045 127 127 ASP HB2 H 2.675 0.000 . 1046 127 127 ASP HB3 H 2.675 0.000 . 1047 127 127 ASP C C 178.086 0.012 1 1048 127 127 ASP CA C 52.018 0.053 1 1049 127 127 ASP CB C 41.623 0.047 1 1050 127 127 ASP N N 121.258 0.056 1 1051 128 128 ILE H H 8.610 0.005 1 1052 128 128 ILE HA H 3.812 0.017 1 1053 128 128 ILE HB H 1.746 0.009 1 1054 128 128 ILE HG12 H 1.238 0.014 . 1055 128 128 ILE HG13 H 1.221 0.000 . 1056 128 128 ILE HG2 H 0.975 0.013 1 1057 128 128 ILE HD1 H 0.464 0.007 1 1058 128 128 ILE C C 174.170 0.013 1 1059 128 128 ILE CA C 62.467 0.064 1 1060 128 128 ILE CB C 38.711 0.061 1 1061 128 128 ILE CG1 C 25.704 0.058 1 1062 128 128 ILE CG2 C 18.738 0.053 1 1063 128 128 ILE CD1 C 14.639 0.047 1 1064 128 128 ILE N N 114.913 0.051 1 1065 129 129 GLU H H 7.761 0.007 1 1066 129 129 GLU HA H 4.543 0.020 1 1067 129 129 GLU HB2 H 1.765 0.021 . 1068 129 129 GLU HB3 H 1.721 0.016 . 1069 129 129 GLU HG2 H 2.157 0.000 . 1070 129 129 GLU HG3 H 2.147 0.000 . 1071 129 129 GLU C C 175.437 0.014 1 1072 129 129 GLU CA C 54.635 0.041 1 1073 129 129 GLU CB C 32.210 0.089 1 1074 129 129 GLU CG C 35.966 0.018 1 1075 129 129 GLU N N 122.252 0.0059 1 1076 130 130 CYS H H 8.588 0.004 1 1077 130 130 CYS HA H 5.633 0.025 1 1078 130 130 CYS HB2 H 2.909 0.017 . 1079 130 130 CYS HB3 H 2.704 0.008 . 1080 130 130 CYS C C 173.982 0.007 1 1081 130 130 CYS CA C 53.767 0.067 1 1082 130 130 CYS CB C 44.881 0.049 1 1083 130 130 CYS N N 124.025 0.058 1 1084 131 131 VAL H H 9.107 0.005 1 1085 131 131 VAL HA H 4.704 0.012 1 1086 131 131 VAL HB H 2.189 0.012 1 1087 131 131 VAL HG1 H 0.871 0.006 . 1088 131 131 VAL HG2 H 0.840 0.005 . 1089 131 131 VAL C C 175.197 0.018 1 1090 131 131 VAL CA C 59.570 0.068 1 1091 131 131 VAL CB C 36.026 0.018 1 1092 131 131 VAL CG1 C 21.573 0.000 . 1093 131 131 VAL CG2 C 19.837 0.029 . 1094 131 131 VAL N N 117.558 0.038 1 1095 132 132 HIS H H 8.829 0.005 1 1096 132 132 HIS HA H 4.639 0.004 1 1097 132 132 HIS HB2 H 3.144 0.020 . 1098 132 132 HIS HB3 H 3.095 0.021 . 1099 132 132 HIS C C 174.831 0.014 1 1100 132 132 HIS CA C 57.454 0.073 1 1101 132 132 HIS CB C 29.763 0.030 1 1102 132 132 HIS N N 121.754 0.059 1 1103 133 133 LYS H H 8.346 0.005 1 1104 133 133 LYS HA H 4.292 0.007 1 1105 133 133 LYS HB2 H 1.743 0.018 . 1106 133 133 LYS HB3 H 1.690 0.000 . 1107 133 133 LYS HG2 H 1.388 0.018 . 1108 133 133 LYS HG3 H 1.353 0.016 . 1109 133 133 LYS HD2 H 1.636 0.005 . 1110 133 133 LYS HD3 H 1.621 0.021 . 1111 133 133 LYS HE2 H 2.979 0.000 . 1112 133 133 LYS HE3 H 2.931 0.002 . 1113 133 133 LYS C C 175.606 0.002 1 1114 133 133 LYS CA C 56.317 0.044 1 1115 133 133 LYS CB C 33.843 0.075 1 1116 133 133 LYS CG C 24.820 0.039 1 1117 133 133 LYS CD C 29.142 0.047 1 1118 133 133 LYS CE C 41.652 0.002 1 1119 133 133 LYS N N 125.083 0.042 1 1120 134 134 GLU H H 8.629 0.008 1 1121 134 134 GLU HA H 4.328 0.003 1 1122 134 134 GLU HB2 H 2.128 0.005 . 1123 134 134 GLU HB3 H 1.954 0.006 . 1124 134 134 GLU HG2 H 2.297 0.014 . 1125 134 134 GLU HG3 H 2.238 0.000 . 1126 134 134 GLU C C 175.626 0.009 1 1127 134 134 GLU CA C 56.736 0.010 1 1128 134 134 GLU CB C 30.374 0.077 1 1129 134 134 GLU CG C 36.337 0.017 1 1130 134 134 GLU N N 124.280 0.033 1 1131 135 135 SER H H 7.957 0.004 1 1132 135 135 SER HA H 4.253 0.005 1 1133 135 135 SER HB2 H 3.857 0.003 . 1134 135 135 SER HB3 H 3.870 0.003 . 1135 135 135 SER C C 178.556 0.006 1 1136 135 135 SER CA C 59.935 0.093 1 1137 135 135 SER CB C 64.826 0.058 1 1138 135 135 SER N N 122.041 0.053 1 stop_ save_