data_30458 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Direct Activation of the Executioner Domain of MLKL by a Select Repertoire of Inositol Phosphates ; _BMRB_accession_number 30458 _BMRB_flat_file_name bmr30458.str _Entry_type original _Submission_date 2018-04-24 _Accession_date 2018-04-24 _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 Royappa G. C. . 2 McNamara D. E. . 3 Moldoveanu T. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 990 "13C chemical shifts" 696 "15N chemical shifts" 174 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-05-07 original BMRB . stop_ _Original_release_date 2018-07-27 save_ ############################# # Citation for this entry # ############################# save_citation_2 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Direct Activation of Human MLKL by a Select Repertoire of Inositol Phosphate Metabolites ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31031142 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 McNamara D. E. . 2 Dovey C. M. . 3 Hale A. T. . 4 Quarato G. . . 5 Grace C. R. . 6 Guibao C. D. . 7 Diep J. . . 8 Nourse A. . . 9 Cai C. R. . 10 Wu H. . . 11 Kalathur R. C. . 12 Green D. R. . 13 York J. D. . 14 Carette J. . . 15 Moldoveanu T. . . stop_ _Journal_abbreviation 'Cell Chem. Biol.' _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2019 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citation_1 _Saveframe_category citation _Citation_full . _Citation_title ; MLKL Requires the Inositol Phosphate Code to Execute Necroptosis. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29883610 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dovey C. M. . 2 Diep J. . . 3 Clarke B. P. . 4 Hale A. T. . 5 McNamara D. E. . 6 Guo H. . . 7 Brown N. W. . 8 Cao J. Y. . 9 Grace C. R. . 10 Gough P. J. . 11 Bertin J. . . 12 Dixon S. J. . 13 Fiedler D. . . 14 Mocarski E. S. . 15 Kaiser W. J. . 16 Moldoveanu T. . . 17 York J. D. . 18 Carette J. E. . stop_ _Journal_abbreviation 'Mol. Cell' _Journal_name_full . _Journal_volume 70 _Journal_issue 5 _Journal_CSD 2168 _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 936 _Page_last 948 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Mixed lineage kinase domain-like protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 18261.078 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 156 _Mol_residue_sequence ; MENLKHIITLGQVIHKRCEE MKYCKKQCRRLGHRVLGLIK PLEMLQDQGKRSVPSEKLTT AMNRFKAALEEANGEIEKFS NRSNICRFLTASQDKILFKD VNRKLSDVWKELSLLLQVEQ RMPVSPISQGASWAQEDQQD ADEDRRAFQMLRRDNE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 ASN 4 LEU 5 LYS 6 HIS 7 ILE 8 ILE 9 THR 10 LEU 11 GLY 12 GLN 13 VAL 14 ILE 15 HIS 16 LYS 17 ARG 18 CYS 19 GLU 20 GLU 21 MET 22 LYS 23 TYR 24 CYS 25 LYS 26 LYS 27 GLN 28 CYS 29 ARG 30 ARG 31 LEU 32 GLY 33 HIS 34 ARG 35 VAL 36 LEU 37 GLY 38 LEU 39 ILE 40 LYS 41 PRO 42 LEU 43 GLU 44 MET 45 LEU 46 GLN 47 ASP 48 GLN 49 GLY 50 LYS 51 ARG 52 SER 53 VAL 54 PRO 55 SER 56 GLU 57 LYS 58 LEU 59 THR 60 THR 61 ALA 62 MET 63 ASN 64 ARG 65 PHE 66 LYS 67 ALA 68 ALA 69 LEU 70 GLU 71 GLU 72 ALA 73 ASN 74 GLY 75 GLU 76 ILE 77 GLU 78 LYS 79 PHE 80 SER 81 ASN 82 ARG 83 SER 84 ASN 85 ILE 86 CYS 87 ARG 88 PHE 89 LEU 90 THR 91 ALA 92 SER 93 GLN 94 ASP 95 LYS 96 ILE 97 LEU 98 PHE 99 LYS 100 ASP 101 VAL 102 ASN 103 ARG 104 LYS 105 LEU 106 SER 107 ASP 108 VAL 109 TRP 110 LYS 111 GLU 112 LEU 113 SER 114 LEU 115 LEU 116 LEU 117 GLN 118 VAL 119 GLU 120 GLN 121 ARG 122 MET 123 PRO 124 VAL 125 SER 126 PRO 127 ILE 128 SER 129 GLN 130 GLY 131 ALA 132 SER 133 TRP 134 ALA 135 GLN 136 GLU 137 ASP 138 GLN 139 GLN 140 ASP 141 ALA 142 ASP 143 GLU 144 ASP 145 ARG 146 ARG 147 ALA 148 PHE 149 GLN 150 MET 151 LEU 152 ARG 153 ARG 154 ASP 155 ASN 156 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens MLKL 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 $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '500 uM [U-13C; U-15N] protein, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 500 uM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CARA _Version 1.9 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_4 _Saveframe_category software _Name CNS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'geometry optimization' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . mM pH 6.8 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $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 1 MET HA H 4.505 0.020 1 2 1 1 MET HB2 H 2.104 0.020 1 3 1 1 MET HB3 H 2.104 0.020 1 4 1 1 MET HG2 H 2.506 0.020 2 5 1 1 MET HG3 H 2.629 0.020 2 6 1 1 MET HE H 1.966 0.020 1 7 1 1 MET CA C 56.037 0.3 1 8 1 1 MET CB C 32.791 0.3 1 9 1 1 MET CG C 32.571 0.3 1 10 1 1 MET CE C 17.293 0.3 1 11 2 2 GLU H H 8.789 0.020 1 12 2 2 GLU HA H 3.990 0.020 1 13 2 2 GLU HB2 H 2.007 0.020 2 14 2 2 GLU HB3 H 2.167 0.020 2 15 2 2 GLU HG2 H 2.243 0.020 2 16 2 2 GLU HG3 H 2.448 0.020 2 17 2 2 GLU C C 177.593 0.3 1 18 2 2 GLU CA C 59.397 0.3 1 19 2 2 GLU CB C 29.664 0.3 1 20 2 2 GLU CG C 36.436 0.3 1 21 2 2 GLU N N 122.681 0.3 1 22 3 3 ASN H H 8.368 0.020 1 23 3 3 ASN HA H 4.616 0.020 1 24 3 3 ASN HB2 H 2.801 0.020 2 25 3 3 ASN HB3 H 2.883 0.020 2 26 3 3 ASN HD21 H 7.693 0.020 1 27 3 3 ASN HD22 H 6.907 0.020 1 28 3 3 ASN C C 177.040 0.3 1 29 3 3 ASN CA C 55.098 0.3 1 30 3 3 ASN CB C 38.042 0.3 1 31 3 3 ASN N N 116.111 0.3 1 32 3 3 ASN ND2 N 111.742 0.3 1 33 4 4 LEU H H 7.833 0.020 1 34 4 4 LEU HA H 4.013 0.020 1 35 4 4 LEU HB2 H 1.738 0.020 2 36 4 4 LEU HB3 H 1.694 0.020 2 37 4 4 LEU HD1 H 0.979 0.020 1 38 4 4 LEU HD2 H 0.915 0.020 1 39 4 4 LEU C C 177.900 0.3 1 40 4 4 LEU CA C 58.418 0.3 1 41 4 4 LEU CB C 42.098 0.3 1 42 4 4 LEU CD1 C 25.427 0.3 1 43 4 4 LEU CD2 C 25.512 0.3 1 44 4 4 LEU N N 120.600 0.3 1 45 5 5 LYS H H 7.907 0.020 1 46 5 5 LYS HA H 3.899 0.020 1 47 5 5 LYS HB2 H 1.757 0.020 2 48 5 5 LYS HB3 H 1.798 0.020 2 49 5 5 LYS HG2 H 1.340 0.020 1 50 5 5 LYS HG3 H 1.340 0.020 1 51 5 5 LYS HD2 H 1.640 0.020 1 52 5 5 LYS HD3 H 1.640 0.020 1 53 5 5 LYS HE2 H 2.880 0.020 1 54 5 5 LYS HE3 H 2.880 0.020 1 55 5 5 LYS C C 178.864 0.3 1 56 5 5 LYS CA C 59.829 0.3 1 57 5 5 LYS CB C 31.730 0.3 1 58 5 5 LYS CG C 24.910 0.3 1 59 5 5 LYS CD C 29.400 0.3 1 60 5 5 LYS CE C 41.946 0.3 1 61 5 5 LYS N N 117.781 0.3 1 62 6 6 HIS H H 7.667 0.020 1 63 6 6 HIS HA H 4.380 0.020 1 64 6 6 HIS HB2 H 3.125 0.020 1 65 6 6 HIS HB3 H 3.125 0.020 1 66 6 6 HIS HD2 H 6.901 0.020 1 67 6 6 HIS HE1 H 7.707 0.020 1 68 6 6 HIS C C 178.200 0.3 1 69 6 6 HIS CA C 59.012 0.3 1 70 6 6 HIS CB C 30.931 0.3 1 71 6 6 HIS CD2 C 118.367 0.3 1 72 6 6 HIS CE1 C 138.962 0.3 1 73 6 6 HIS N N 118.129 0.3 1 74 7 7 ILE H H 7.824 0.020 1 75 7 7 ILE HA H 3.380 0.020 1 76 7 7 ILE HB H 2.035 0.020 1 77 7 7 ILE HG12 H 0.705 0.020 2 78 7 7 ILE HG13 H 1.885 0.020 2 79 7 7 ILE HG2 H 0.812 0.020 1 80 7 7 ILE HD1 H 1.010 0.020 1 81 7 7 ILE C C 176.500 0.3 1 82 7 7 ILE CA C 66.075 0.3 1 83 7 7 ILE CB C 38.513 0.3 1 84 7 7 ILE CG1 C 30.746 0.3 1 85 7 7 ILE CG2 C 18.337 0.3 1 86 7 7 ILE CD1 C 14.542 0.3 1 87 7 7 ILE N N 120.386 0.3 1 88 8 8 ILE H H 8.057 0.020 1 89 8 8 ILE HA H 3.523 0.020 1 90 8 8 ILE HB H 1.799 0.020 1 91 8 8 ILE HG12 H 0.923 0.020 2 92 8 8 ILE HG13 H 1.703 0.020 2 93 8 8 ILE HG2 H 0.833 0.020 1 94 8 8 ILE HD1 H 0.697 0.020 1 95 8 8 ILE C C 178.000 0.3 1 96 8 8 ILE CA C 65.976 0.3 1 97 8 8 ILE CB C 38.630 0.3 1 98 8 8 ILE CG1 C 30.116 0.3 1 99 8 8 ILE CG2 C 17.578 0.3 1 100 8 8 ILE CD1 C 14.418 0.3 1 101 8 8 ILE N N 119.765 0.3 1 102 9 9 THR H H 8.148 0.020 1 103 9 9 THR HA H 3.833 0.020 1 104 9 9 THR HB H 4.146 0.020 1 105 9 9 THR HG2 H 1.180 0.020 1 106 9 9 THR C C 176.300 0.3 1 107 9 9 THR CA C 66.988 0.3 1 108 9 9 THR CB C 69.057 0.3 1 109 9 9 THR CG2 C 21.645 0.3 1 110 9 9 THR N N 115.105 0.3 1 111 10 10 LEU H H 7.945 0.020 1 112 10 10 LEU HA H 4.050 0.020 1 113 10 10 LEU HB2 H 1.684 0.020 2 114 10 10 LEU HB3 H 1.573 0.020 2 115 10 10 LEU HG H 1.427 0.020 1 116 10 10 LEU HD1 H 0.793 0.020 1 117 10 10 LEU HD2 H 0.748 0.020 1 118 10 10 LEU C C 178.800 0.3 1 119 10 10 LEU CA C 57.900 0.3 1 120 10 10 LEU CB C 42.157 0.3 1 121 10 10 LEU CG C 27.434 0.3 1 122 10 10 LEU CD1 C 23.679 0.3 1 123 10 10 LEU CD2 C 26.398 0.3 1 124 10 10 LEU N N 121.950 0.3 1 125 11 11 GLY H H 8.552 0.020 1 126 11 11 GLY HA2 H 3.472 0.020 2 127 11 11 GLY HA3 H 3.540 0.020 2 128 11 11 GLY C C 174.700 0.3 1 129 11 11 GLY CA C 47.650 0.3 1 130 11 11 GLY N N 105.513 0.3 1 131 12 12 GLN H H 7.994 0.020 1 132 12 12 GLN HA H 3.948 0.020 1 133 12 12 GLN HB2 H 1.974 0.020 2 134 12 12 GLN HB3 H 2.347 0.020 2 135 12 12 GLN HG2 H 2.271 0.020 2 136 12 12 GLN HG3 H 2.584 0.020 2 137 12 12 GLN HE21 H 7.171 0.020 1 138 12 12 GLN HE22 H 6.598 0.020 1 139 12 12 GLN C C 179.600 0.3 1 140 12 12 GLN CA C 59.694 0.3 1 141 12 12 GLN CB C 27.893 0.3 1 142 12 12 GLN CG C 34.008 0.3 1 143 12 12 GLN N N 119.570 0.3 1 144 12 12 GLN NE2 N 110.582 0.3 1 145 13 13 VAL H H 8.358 0.020 1 146 13 13 VAL HA H 3.629 0.020 1 147 13 13 VAL HB H 2.286 0.020 1 148 13 13 VAL HG1 H 0.888 0.020 1 149 13 13 VAL HG2 H 1.024 0.020 1 150 13 13 VAL C C 178.500 0.3 1 151 13 13 VAL CA C 66.829 0.3 1 152 13 13 VAL CB C 31.847 0.3 1 153 13 13 VAL CG1 C 20.850 0.3 1 154 13 13 VAL CG2 C 23.189 0.3 1 155 13 13 VAL N N 122.707 0.3 1 156 14 14 ILE H H 8.476 0.020 1 157 14 14 ILE HA H 3.430 0.020 1 158 14 14 ILE HB H 1.929 0.020 1 159 14 14 ILE HG12 H 0.790 0.020 2 160 14 14 ILE HG13 H 1.731 0.020 2 161 14 14 ILE HG2 H 0.647 0.020 1 162 14 14 ILE HD1 H 0.780 0.020 1 163 14 14 ILE C C 177.700 0.3 1 164 14 14 ILE CA C 65.967 0.3 1 165 14 14 ILE CB C 38.130 0.3 1 166 14 14 ILE CG1 C 30.209 0.3 1 167 14 14 ILE CG2 C 17.058 0.3 1 168 14 14 ILE CD1 C 16.056 0.3 1 169 14 14 ILE N N 121.008 0.3 1 170 15 15 HIS H H 8.196 0.020 1 171 15 15 HIS HA H 3.853 0.020 1 172 15 15 HIS HB2 H 3.098 0.020 1 173 15 15 HIS HB3 H 3.098 0.020 1 174 15 15 HIS HD2 H 6.724 0.020 1 175 15 15 HIS HE1 H 7.527 0.020 1 176 15 15 HIS C C 176.200 0.3 1 177 15 15 HIS CA C 61.473 0.3 1 178 15 15 HIS CB C 30.177 0.3 1 179 15 15 HIS CD2 C 121.488 0.3 1 180 15 15 HIS CE1 C 137.968 0.3 1 181 15 15 HIS N N 118.872 0.3 1 182 16 16 LYS H H 7.783 0.020 1 183 16 16 LYS HA H 3.625 0.020 1 184 16 16 LYS HB2 H 1.864 0.020 1 185 16 16 LYS HB3 H 1.864 0.020 1 186 16 16 LYS HG2 H 1.338 0.020 2 187 16 16 LYS HG3 H 1.436 0.020 2 188 16 16 LYS HD2 H 1.591 0.020 1 189 16 16 LYS HD3 H 1.591 0.020 1 190 16 16 LYS HE2 H 2.925 0.020 1 191 16 16 LYS HE3 H 2.925 0.020 1 192 16 16 LYS C C 179.200 0.3 1 193 16 16 LYS CA C 59.607 0.3 1 194 16 16 LYS CB C 32.270 0.3 1 195 16 16 LYS CG C 25.097 0.3 1 196 16 16 LYS CD C 28.945 0.3 1 197 16 16 LYS CE C 41.867 0.3 1 198 16 16 LYS N N 118.417 0.3 1 199 17 17 ARG H H 8.340 0.020 1 200 17 17 ARG HA H 3.918 0.020 1 201 17 17 ARG HB2 H 1.814 0.020 2 202 17 17 ARG HB3 H 1.911 0.020 2 203 17 17 ARG HG2 H 1.649 0.020 2 204 17 17 ARG HG3 H 1.842 0.020 2 205 17 17 ARG HD2 H 3.176 0.020 1 206 17 17 ARG HD3 H 3.176 0.020 1 207 17 17 ARG C C 180.600 0.3 1 208 17 17 ARG CA C 59.333 0.3 1 209 17 17 ARG CB C 30.350 0.3 1 210 17 17 ARG CG C 27.594 0.3 1 211 17 17 ARG CD C 43.591 0.3 1 212 17 17 ARG N N 117.621 0.3 1 213 18 18 CYS H H 8.526 0.020 1 214 18 18 CYS HA H 3.852 0.020 1 215 18 18 CYS HB2 H 2.528 0.020 2 216 18 18 CYS HB3 H 3.037 0.020 2 217 18 18 CYS C C 177.300 0.3 1 218 18 18 CYS CA C 66.005 0.3 1 219 18 18 CYS CB C 27.690 0.3 1 220 18 18 CYS N N 118.030 0.3 1 221 19 19 GLU H H 7.504 0.020 1 222 19 19 GLU HA H 3.773 0.020 1 223 19 19 GLU HB2 H 1.899 0.020 2 224 19 19 GLU HB3 H 1.953 0.020 2 225 19 19 GLU HG2 H 1.879 0.020 2 226 19 19 GLU HG3 H 1.910 0.020 2 227 19 19 GLU C C 177.100 0.3 1 228 19 19 GLU CA C 58.432 0.3 1 229 19 19 GLU CB C 29.450 0.3 1 230 19 19 GLU CG C 36.430 0.3 1 231 19 19 GLU N N 117.871 0.3 1 232 20 20 GLU H H 7.171 0.020 1 233 20 20 GLU HA H 4.179 0.020 1 234 20 20 GLU HB2 H 1.907 0.020 2 235 20 20 GLU HB3 H 2.046 0.020 2 236 20 20 GLU HG2 H 2.175 0.020 2 237 20 20 GLU HG3 H 2.391 0.020 2 238 20 20 GLU C C 177.100 0.3 1 239 20 20 GLU CA C 56.057 0.3 1 240 20 20 GLU CB C 30.449 0.3 1 241 20 20 GLU CG C 36.212 0.3 1 242 20 20 GLU N N 115.294 0.3 1 243 21 21 MET H H 6.921 0.020 1 244 21 21 MET HA H 4.200 0.020 1 245 21 21 MET HB2 H 2.321 0.020 1 246 21 21 MET HB3 H 2.321 0.020 1 247 21 21 MET HG2 H 2.902 0.020 2 248 21 21 MET HG3 H 2.950 0.020 2 249 21 21 MET HE H 2.167 0.020 1 250 21 21 MET C C 177.800 0.3 1 251 21 21 MET CA C 56.325 0.3 1 252 21 21 MET CB C 33.103 0.3 1 253 21 21 MET CG C 33.252 0.3 1 254 21 21 MET CE C 18.509 0.3 1 255 21 21 MET N N 120.428 0.3 1 256 22 22 LYS H H 8.750 0.020 1 257 22 22 LYS HA H 3.903 0.020 1 258 22 22 LYS HB2 H 1.078 0.020 2 259 22 22 LYS HB3 H 1.253 0.020 2 260 22 22 LYS HG2 H 1.135 0.020 2 261 22 22 LYS HG3 H 1.329 0.020 2 262 22 22 LYS HD2 H 1.544 0.020 1 263 22 22 LYS HD3 H 1.544 0.020 1 264 22 22 LYS HE2 H 2.928 0.020 1 265 22 22 LYS HE3 H 2.928 0.020 1 266 22 22 LYS C C 175.400 0.3 1 267 22 22 LYS CA C 57.239 0.3 1 268 22 22 LYS CB C 33.659 0.3 1 269 22 22 LYS CG C 25.153 0.3 1 270 22 22 LYS CD C 29.428 0.3 1 271 22 22 LYS CE C 42.235 0.3 1 272 22 22 LYS N N 120.445 0.3 1 273 23 23 TYR H H 7.272 0.020 1 274 23 23 TYR HA H 4.843 0.020 1 275 23 23 TYR HB2 H 2.745 0.020 2 276 23 23 TYR HB3 H 3.162 0.020 2 277 23 23 TYR HD1 H 7.174 0.020 1 278 23 23 TYR HD2 H 7.174 0.020 1 279 23 23 TYR HE1 H 6.849 0.020 1 280 23 23 TYR HE2 H 6.849 0.020 1 281 23 23 TYR C C 173.700 0.3 1 282 23 23 TYR CA C 55.219 0.3 1 283 23 23 TYR CB C 41.987 0.3 1 284 23 23 TYR CD1 C 133.735 0.3 1 285 23 23 TYR CE1 C 118.138 0.3 1 286 23 23 TYR N N 115.487 0.3 1 287 24 24 CYS H H 8.677 0.020 1 288 24 24 CYS HA H 3.662 0.020 1 289 24 24 CYS HB2 H 2.781 0.020 2 290 24 24 CYS HB3 H 2.861 0.020 2 291 24 24 CYS C C 174.700 0.3 1 292 24 24 CYS CA C 60.571 0.3 1 293 24 24 CYS CB C 26.102 0.3 1 294 24 24 CYS N N 113.360 0.3 1 295 25 25 LYS H H 8.026 0.020 1 296 25 25 LYS HA H 3.549 0.020 1 297 25 25 LYS HB2 H 1.619 0.020 1 298 25 25 LYS HB3 H 1.619 0.020 1 299 25 25 LYS HG2 H 1.056 0.020 2 300 25 25 LYS HG3 H 1.176 0.020 2 301 25 25 LYS HD2 H 1.650 0.020 1 302 25 25 LYS HD3 H 1.650 0.020 1 303 25 25 LYS HE2 H 2.896 0.020 1 304 25 25 LYS HE3 H 2.896 0.020 1 305 25 25 LYS C C 179.800 0.3 1 306 25 25 LYS CA C 60.734 0.3 1 307 25 25 LYS CB C 33.447 0.3 1 308 25 25 LYS CG C 25.838 0.3 1 309 25 25 LYS CD C 29.458 0.3 1 310 25 25 LYS CE C 41.821 0.3 1 311 25 25 LYS N N 115.689 0.3 1 312 26 26 LYS H H 10.578 0.020 1 313 26 26 LYS HA H 3.946 0.020 1 314 26 26 LYS HB2 H 1.661 0.020 2 315 26 26 LYS HB3 H 2.109 0.020 2 316 26 26 LYS HG2 H 1.430 0.020 1 317 26 26 LYS HG3 H 1.430 0.020 1 318 26 26 LYS HD2 H 1.572 0.020 1 319 26 26 LYS HD3 H 1.572 0.020 1 320 26 26 LYS HE2 H 2.854 0.020 1 321 26 26 LYS HE3 H 2.854 0.020 1 322 26 26 LYS C C 181.300 0.3 1 323 26 26 LYS CA C 59.271 0.3 1 324 26 26 LYS CB C 30.205 0.3 1 325 26 26 LYS CG C 24.720 0.3 1 326 26 26 LYS CD C 27.817 0.3 1 327 26 26 LYS CE C 41.881 0.3 1 328 26 26 LYS N N 120.745 0.3 1 329 27 27 GLN H H 9.886 0.020 1 330 27 27 GLN HA H 3.900 0.020 1 331 27 27 GLN HB2 H 2.026 0.020 2 332 27 27 GLN HB3 H 2.333 0.020 2 333 27 27 GLN HG2 H 1.963 0.020 2 334 27 27 GLN HG3 H 2.162 0.020 2 335 27 27 GLN HE21 H 9.237 0.020 1 336 27 27 GLN HE22 H 7.095 0.020 1 337 27 27 GLN C C 180.200 0.3 1 338 27 27 GLN CA C 59.456 0.3 1 339 27 27 GLN CB C 32.422 0.3 1 340 27 27 GLN CG C 33.630 0.3 1 341 27 27 GLN N N 120.418 0.3 1 342 27 27 GLN NE2 N 111.792 0.3 1 343 28 28 CYS H H 8.537 0.020 1 344 28 28 CYS HA H 4.170 0.020 1 345 28 28 CYS HB2 H 2.735 0.020 2 346 28 28 CYS HB3 H 2.893 0.020 2 347 28 28 CYS C C 176.200 0.3 1 348 28 28 CYS CA C 64.503 0.3 1 349 28 28 CYS CB C 26.838 0.3 1 350 28 28 CYS N N 118.861 0.3 1 351 29 29 ARG H H 8.680 0.020 1 352 29 29 ARG HA H 3.828 0.020 1 353 29 29 ARG HB2 H 1.799 0.020 1 354 29 29 ARG HB3 H 1.799 0.020 1 355 29 29 ARG HG2 H 1.434 0.020 1 356 29 29 ARG HG3 H 1.434 0.020 1 357 29 29 ARG HD2 H 2.987 0.020 2 358 29 29 ARG HD3 H 3.079 0.020 2 359 29 29 ARG C C 178.900 0.3 1 360 29 29 ARG CA C 59.459 0.3 1 361 29 29 ARG CB C 29.181 0.3 1 362 29 29 ARG CG C 28.258 0.3 1 363 29 29 ARG CD C 43.594 0.3 1 364 29 29 ARG N N 119.203 0.3 1 365 30 30 ARG H H 7.796 0.020 1 366 30 30 ARG HA H 3.847 0.020 1 367 30 30 ARG HB2 H 1.772 0.020 2 368 30 30 ARG HB3 H 1.940 0.020 2 369 30 30 ARG HG2 H 1.709 0.020 1 370 30 30 ARG HG3 H 1.709 0.020 1 371 30 30 ARG HD2 H 2.895 0.020 1 372 30 30 ARG HD3 H 2.895 0.020 1 373 30 30 ARG C C 178.000 0.3 1 374 30 30 ARG CA C 58.347 0.3 1 375 30 30 ARG CB C 29.000 0.3 1 376 30 30 ARG CG C 27.523 0.3 1 377 30 30 ARG CD C 43.736 0.3 1 378 30 30 ARG N N 119.694 0.3 1 379 31 31 LEU H H 7.307 0.020 1 380 31 31 LEU HA H 4.002 0.020 1 381 31 31 LEU HB2 H 1.731 0.020 2 382 31 31 LEU HB3 H 1.007 0.020 2 383 31 31 LEU HG H 0.936 0.020 1 384 31 31 LEU HD1 H 0.449 0.020 1 385 31 31 LEU HD2 H -0.288 0.020 1 386 31 31 LEU C C 178.400 0.3 1 387 31 31 LEU CA C 58.413 0.3 1 388 31 31 LEU CB C 40.332 0.3 1 389 31 31 LEU CG C 27.169 0.3 1 390 31 31 LEU CD1 C 22.812 0.3 1 391 31 31 LEU CD2 C 25.194 0.3 1 392 31 31 LEU N N 120.548 0.3 1 393 32 32 GLY H H 7.973 0.020 1 394 32 32 GLY HA2 H 3.388 0.020 2 395 32 32 GLY HA3 H 4.031 0.020 2 396 32 32 GLY C C 175.600 0.3 1 397 32 32 GLY CA C 48.499 0.3 1 398 32 32 GLY N N 105.181 0.3 1 399 33 33 HIS H H 8.344 0.020 1 400 33 33 HIS HA H 4.191 0.020 1 401 33 33 HIS HB2 H 3.077 0.020 2 402 33 33 HIS HB3 H 3.131 0.020 2 403 33 33 HIS HD2 H 6.890 0.020 1 404 33 33 HIS HE1 H 7.743 0.020 1 405 33 33 HIS C C 179.400 0.3 1 406 33 33 HIS CA C 59.938 0.3 1 407 33 33 HIS CB C 30.722 0.3 1 408 33 33 HIS CD2 C 119.220 0.3 1 409 33 33 HIS CE1 C 138.243 0.3 1 410 33 33 HIS N N 120.454 0.3 1 411 34 34 ARG H H 8.642 0.020 1 412 34 34 ARG HA H 4.182 0.020 1 413 34 34 ARG HB2 H 1.231 0.020 2 414 34 34 ARG HB3 H 1.544 0.020 2 415 34 34 ARG HG2 H 0.900 0.020 2 416 34 34 ARG HG3 H 1.419 0.020 2 417 34 34 ARG HD2 H 0.270 0.020 2 418 34 34 ARG HD3 H 2.130 0.020 2 419 34 34 ARG HE H 6.050 0.020 1 420 34 34 ARG C C 179.600 0.3 1 421 34 34 ARG CA C 59.692 0.3 1 422 34 34 ARG CB C 30.085 0.3 1 423 34 34 ARG CG C 27.548 0.3 1 424 34 34 ARG CD C 42.572 0.3 1 425 34 34 ARG N N 121.792 0.3 1 426 34 34 ARG NE N 88.443 0.3 1 427 35 35 VAL H H 8.493 0.020 1 428 35 35 VAL HA H 3.379 0.020 1 429 35 35 VAL HB H 2.111 0.020 1 430 35 35 VAL HG1 H 0.865 0.020 1 431 35 35 VAL HG2 H 0.793 0.020 1 432 35 35 VAL C C 177.600 0.3 1 433 35 35 VAL CA C 68.045 0.3 1 434 35 35 VAL CB C 31.248 0.3 1 435 35 35 VAL CG1 C 22.998 0.3 1 436 35 35 VAL CG2 C 23.955 0.3 1 437 35 35 VAL N N 118.502 0.3 1 438 36 36 LEU H H 7.910 0.020 1 439 36 36 LEU HA H 3.848 0.020 1 440 36 36 LEU HB2 H 1.483 0.020 2 441 36 36 LEU HB3 H 1.340 0.020 2 442 36 36 LEU HG H 1.480 0.020 1 443 36 36 LEU HD1 H 0.228 0.020 1 444 36 36 LEU HD2 H 0.339 0.020 1 445 36 36 LEU C C 179.600 0.3 1 446 36 36 LEU CA C 57.904 0.3 1 447 36 36 LEU CB C 41.521 0.3 1 448 36 36 LEU CG C 26.256 0.3 1 449 36 36 LEU CD1 C 24.014 0.3 1 450 36 36 LEU CD2 C 22.770 0.3 1 451 36 36 LEU N N 118.277 0.3 1 452 37 37 GLY H H 7.719 0.020 1 453 37 37 GLY HA2 H 3.714 0.020 1 454 37 37 GLY HA3 H 3.714 0.020 1 455 37 37 GLY C C 175.700 0.3 1 456 37 37 GLY CA C 46.860 0.3 1 457 37 37 GLY N N 104.675 0.3 1 458 38 38 LEU H H 7.713 0.020 1 459 38 38 LEU HA H 3.568 0.020 1 460 38 38 LEU HB2 H 1.789 0.020 2 461 38 38 LEU HB3 H 0.938 0.020 2 462 38 38 LEU HG H 1.771 0.020 1 463 38 38 LEU HD1 H 0.738 0.020 1 464 38 38 LEU HD2 H -0.149 0.020 1 465 38 38 LEU C C 176.900 0.3 1 466 38 38 LEU CA C 56.714 0.3 1 467 38 38 LEU CB C 41.778 0.3 1 468 38 38 LEU CG C 25.965 0.3 1 469 38 38 LEU CD1 C 26.061 0.3 1 470 38 38 LEU CD2 C 21.140 0.3 1 471 38 38 LEU N N 120.554 0.3 1 472 39 39 ILE H H 7.554 0.020 1 473 39 39 ILE HA H 4.188 0.020 1 474 39 39 ILE HB H 2.093 0.020 1 475 39 39 ILE HG12 H 1.516 0.020 2 476 39 39 ILE HG13 H 1.590 0.020 2 477 39 39 ILE HG2 H 1.019 0.020 1 478 39 39 ILE HD1 H 0.886 0.020 1 479 39 39 ILE C C 178.100 0.3 1 480 39 39 ILE CA C 62.745 0.3 1 481 39 39 ILE CB C 38.482 0.3 1 482 39 39 ILE CG1 C 27.781 0.3 1 483 39 39 ILE CG2 C 18.958 0.3 1 484 39 39 ILE CD1 C 14.683 0.3 1 485 39 39 ILE N N 108.547 0.3 1 486 40 40 LYS H H 7.572 0.020 1 487 40 40 LYS HA H 4.420 0.020 1 488 40 40 LYS HB2 H 1.960 0.020 1 489 40 40 LYS HB3 H 1.960 0.020 1 490 40 40 LYS HG2 H 1.488 0.020 1 491 40 40 LYS HG3 H 1.488 0.020 1 492 40 40 LYS HD2 H 1.656 0.020 1 493 40 40 LYS HD3 H 1.656 0.020 1 494 40 40 LYS HE2 H 2.870 0.020 1 495 40 40 LYS HE3 H 2.870 0.020 1 496 40 40 LYS C C 176.340 0.3 1 497 40 40 LYS CA C 60.691 0.3 1 498 40 40 LYS CB C 29.469 0.3 1 499 40 40 LYS CG C 24.951 0.3 1 500 40 40 LYS CD C 28.615 0.3 1 501 40 40 LYS CE C 42.176 0.3 1 502 40 40 LYS N N 122.758 0.3 1 503 41 41 PRO HA H 4.389 0.020 1 504 41 41 PRO HB2 H 2.393 0.020 2 505 41 41 PRO HB3 H 1.749 0.020 2 506 41 41 PRO HG2 H 2.142 0.020 2 507 41 41 PRO HG3 H 2.061 0.020 2 508 41 41 PRO HD2 H 3.843 0.020 2 509 41 41 PRO HD3 H 3.539 0.020 2 510 41 41 PRO C C 178.700 0.3 1 511 41 41 PRO CA C 65.723 0.3 1 512 41 41 PRO CB C 31.687 0.3 1 513 41 41 PRO CG C 28.750 0.3 1 514 41 41 PRO CD C 50.436 0.3 1 515 42 42 LEU H H 7.129 0.020 1 516 42 42 LEU HA H 4.047 0.020 1 517 42 42 LEU HB2 H 2.182 0.020 2 518 42 42 LEU HB3 H 1.463 0.020 2 519 42 42 LEU HG H 1.986 0.020 1 520 42 42 LEU HD1 H 0.986 0.020 1 521 42 42 LEU HD2 H 0.846 0.020 1 522 42 42 LEU C C 178.800 0.3 1 523 42 42 LEU CA C 57.299 0.3 1 524 42 42 LEU CB C 40.407 0.3 1 525 42 42 LEU CG C 27.160 0.3 1 526 42 42 LEU CD1 C 26.396 0.3 1 527 42 42 LEU CD2 C 23.409 0.3 1 528 42 42 LEU N N 114.725 0.3 1 529 43 43 GLU H H 8.172 0.020 1 530 43 43 GLU HA H 3.867 0.020 1 531 43 43 GLU HB2 H 2.051 0.020 2 532 43 43 GLU HB3 H 2.254 0.020 2 533 43 43 GLU HG2 H 2.075 0.020 2 534 43 43 GLU HG3 H 2.364 0.020 2 535 43 43 GLU C C 179.252 0.3 1 536 43 43 GLU CA C 59.574 0.3 1 537 43 43 GLU CB C 30.161 0.3 1 538 43 43 GLU CG C 37.868 0.3 1 539 43 43 GLU N N 119.517 0.3 1 540 44 44 MET H H 7.623 0.020 1 541 44 44 MET HA H 4.236 0.020 1 542 44 44 MET HB2 H 2.152 0.020 1 543 44 44 MET HB3 H 2.152 0.020 1 544 44 44 MET HG2 H 2.556 0.020 2 545 44 44 MET HG3 H 2.683 0.020 2 546 44 44 MET HE H 2.062 0.020 1 547 44 44 MET C C 178.017 0.3 1 548 44 44 MET CA C 57.914 0.3 1 549 44 44 MET CB C 32.448 0.3 1 550 44 44 MET CG C 32.218 0.3 1 551 44 44 MET CE C 17.124 0.3 1 552 44 44 MET N N 116.605 0.3 1 553 45 45 LEU H H 7.629 0.020 1 554 45 45 LEU HA H 4.095 0.020 1 555 45 45 LEU HB2 H 1.776 0.020 2 556 45 45 LEU HB3 H 1.681 0.020 2 557 45 45 LEU HG H 1.721 0.020 1 558 45 45 LEU HD1 H 0.873 0.020 1 559 45 45 LEU HD2 H 0.799 0.020 1 560 45 45 LEU C C 178.385 0.3 1 561 45 45 LEU CA C 56.960 0.3 1 562 45 45 LEU CB C 42.292 0.3 1 563 45 45 LEU CG C 27.172 0.3 1 564 45 45 LEU CD1 C 25.473 0.3 1 565 45 45 LEU CD2 C 24.603 0.3 1 566 45 45 LEU N N 120.037 0.3 1 567 46 46 GLN H H 7.993 0.020 1 568 46 46 GLN HA H 4.066 0.020 1 569 46 46 GLN HB2 H 2.040 0.020 2 570 46 46 GLN HB3 H 2.151 0.020 2 571 46 46 GLN HG2 H 2.271 0.020 1 572 46 46 GLN HG3 H 2.271 0.020 1 573 46 46 GLN HE21 H 7.456 0.020 1 574 46 46 GLN HE22 H 6.704 0.020 1 575 46 46 GLN C C 176.763 0.3 1 576 46 46 GLN CA C 58.678 0.3 1 577 46 46 GLN CB C 29.515 0.3 1 578 46 46 GLN CG C 34.110 0.3 1 579 46 46 GLN N N 118.881 0.3 1 580 46 46 GLN NE2 N 109.974 0.3 1 581 47 47 ASP H H 7.923 0.020 1 582 47 47 ASP HA H 4.521 0.020 1 583 47 47 ASP HB2 H 2.652 0.020 2 584 47 47 ASP HB3 H 2.704 0.020 2 585 47 47 ASP C C 176.985 0.3 1 586 47 47 ASP CA C 55.325 0.3 1 587 47 47 ASP CB C 41.232 0.3 1 588 47 47 ASP N N 118.999 0.3 1 589 48 48 GLN H H 8.036 0.020 1 590 48 48 GLN HA H 4.201 0.020 1 591 48 48 GLN HB2 H 2.025 0.020 2 592 48 48 GLN HB3 H 2.155 0.020 2 593 48 48 GLN HG2 H 2.430 0.020 1 594 48 48 GLN HG3 H 2.430 0.020 1 595 48 48 GLN HE21 H 7.485 0.020 1 596 48 48 GLN HE22 H 6.839 0.020 1 597 48 48 GLN C C 177.200 0.3 1 598 48 48 GLN CA C 56.632 0.3 1 599 48 48 GLN CB C 29.291 0.3 1 600 48 48 GLN CG C 34.100 0.3 1 601 48 48 GLN N N 118.852 0.3 1 602 48 48 GLN NE2 N 111.844 0.3 1 603 49 49 GLY H H 8.238 0.020 1 604 49 49 GLY HA2 H 3.890 0.020 1 605 49 49 GLY HA3 H 3.890 0.020 1 606 49 49 GLY C C 174.607 0.3 1 607 49 49 GLY CA C 46.121 0.3 1 608 49 49 GLY N N 108.391 0.3 1 609 50 50 LYS H H 8.081 0.020 1 610 50 50 LYS HA H 4.381 0.020 1 611 50 50 LYS HB2 H 1.732 0.020 2 612 50 50 LYS HB3 H 1.799 0.020 2 613 50 50 LYS HD2 H 1.642 0.020 1 614 50 50 LYS HD3 H 1.642 0.020 1 615 50 50 LYS HE2 H 2.951 0.020 1 616 50 50 LYS HE3 H 2.951 0.020 1 617 50 50 LYS C C 176.634 0.3 1 618 50 50 LYS CA C 56.185 0.3 1 619 50 50 LYS CB C 32.624 0.3 1 620 50 50 LYS CG C 25.000 0.3 1 621 50 50 LYS CD C 29.349 0.3 1 622 50 50 LYS CE C 42.128 0.3 1 623 50 50 LYS N N 120.211 0.3 1 624 51 51 ARG H H 8.291 0.020 1 625 51 51 ARG HA H 4.282 0.020 1 626 51 51 ARG HB2 H 1.806 0.020 2 627 51 51 ARG HB3 H 1.930 0.020 2 628 51 51 ARG HG2 H 1.640 0.020 1 629 51 51 ARG HG3 H 1.640 0.020 1 630 51 51 ARG HD2 H 3.162 0.020 1 631 51 51 ARG HD3 H 3.162 0.020 1 632 51 51 ARG C C 176.192 0.3 1 633 51 51 ARG CA C 56.172 0.3 1 634 51 51 ARG CB C 30.844 0.3 1 635 51 51 ARG CG C 27.500 0.3 1 636 51 51 ARG CD C 43.501 0.3 1 637 51 51 ARG N N 120.945 0.3 1 638 52 52 SER H H 8.115 0.020 1 639 52 52 SER HA H 4.494 0.020 1 640 52 52 SER HB2 H 3.717 0.020 2 641 52 52 SER HB3 H 3.767 0.020 2 642 52 52 SER C C 173.796 0.3 1 643 52 52 SER CA C 57.918 0.3 1 644 52 52 SER CB C 64.456 0.3 1 645 52 52 SER N N 116.941 0.3 1 646 53 53 VAL H H 8.398 0.020 1 647 53 53 VAL HA H 4.280 0.020 1 648 53 53 VAL HB H 1.981 0.020 1 649 53 53 VAL HG1 H 0.928 0.020 1 650 53 53 VAL HG2 H 0.928 0.020 1 651 53 53 VAL C C 174.681 0.3 1 652 53 53 VAL CA C 60.395 0.3 1 653 53 53 VAL CB C 32.627 0.3 1 654 53 53 VAL CG1 C 20.957 0.3 1 655 53 53 VAL N N 124.123 0.3 1 656 54 54 PRO HA H 4.413 0.020 1 657 54 54 PRO HB2 H 2.035 0.020 2 658 54 54 PRO HB3 H 1.990 0.020 2 659 54 54 PRO HG2 H 2.000 0.020 2 660 54 54 PRO HG3 H 1.850 0.020 2 661 54 54 PRO HD2 H 3.800 0.020 2 662 54 54 PRO HD3 H 3.719 0.020 2 663 54 54 PRO C C 176.600 0.3 1 664 54 54 PRO CA C 62.768 0.3 1 665 54 54 PRO CB C 32.502 0.3 1 666 54 54 PRO CG C 27.600 0.3 1 667 54 54 PRO CD C 51.000 0.3 1 668 55 55 SER H H 8.955 0.020 1 669 55 55 SER HA H 4.328 0.020 1 670 55 55 SER HB2 H 3.977 0.020 2 671 55 55 SER HB3 H 4.234 0.020 2 672 55 55 SER C C 175.326 0.3 1 673 55 55 SER CA C 58.198 0.3 1 674 55 55 SER CB C 64.383 0.3 1 675 55 55 SER N N 119.515 0.3 1 676 56 56 GLU H H 9.002 0.020 1 677 56 56 GLU HA H 4.143 0.020 1 678 56 56 GLU HB2 H 2.096 0.020 1 679 56 56 GLU HB3 H 2.096 0.020 1 680 56 56 GLU HG2 H 2.246 0.020 2 681 56 56 GLU HG3 H 2.319 0.020 2 682 56 56 GLU C C 179.300 0.3 1 683 56 56 GLU CA C 60.017 0.3 1 684 56 56 GLU CB C 29.467 0.3 1 685 56 56 GLU CG C 36.958 0.3 1 686 56 56 GLU N N 122.939 0.3 1 687 57 57 LYS H H 8.165 0.020 1 688 57 57 LYS HA H 4.031 0.020 1 689 57 57 LYS HB2 H 1.729 0.020 2 690 57 57 LYS HB3 H 1.792 0.020 2 691 57 57 LYS HG2 H 1.412 0.020 2 692 57 57 LYS HG3 H 1.572 0.020 2 693 57 57 LYS HD2 H 1.684 0.020 1 694 57 57 LYS HD3 H 1.684 0.020 1 695 57 57 LYS HE2 H 2.945 0.020 1 696 57 57 LYS HE3 H 2.945 0.020 1 697 57 57 LYS C C 179.400 0.3 1 698 57 57 LYS CA C 59.486 0.3 1 699 57 57 LYS CB C 32.799 0.3 1 700 57 57 LYS CG C 25.962 0.3 1 701 57 57 LYS CD C 28.935 0.3 1 702 57 57 LYS CE C 41.912 0.3 1 703 57 57 LYS N N 118.879 0.3 1 704 58 58 LEU H H 8.377 0.020 1 705 58 58 LEU HA H 4.060 0.020 1 706 58 58 LEU HB2 H 1.972 0.020 2 707 58 58 LEU HB3 H 1.496 0.020 2 708 58 58 LEU HG H 1.495 0.020 1 709 58 58 LEU HD1 H 0.802 0.020 1 710 58 58 LEU HD2 H 0.846 0.020 1 711 58 58 LEU C C 178.200 0.3 1 712 58 58 LEU CA C 58.324 0.3 1 713 58 58 LEU CB C 40.690 0.3 1 714 58 58 LEU CG C 27.839 0.3 1 715 58 58 LEU CD1 C 24.245 0.3 1 716 58 58 LEU CD2 C 26.538 0.3 1 717 58 58 LEU N N 122.905 0.3 1 718 59 59 THR H H 8.685 0.020 1 719 59 59 THR HA H 3.736 0.020 1 720 59 59 THR HB H 4.270 0.020 1 721 59 59 THR HG2 H 1.178 0.020 1 722 59 59 THR C C 176.800 0.3 1 723 59 59 THR CA C 67.780 0.3 1 724 59 59 THR CB C 68.440 0.3 1 725 59 59 THR CG2 C 22.136 0.3 1 726 59 59 THR N N 118.213 0.3 1 727 60 60 THR H H 8.388 0.020 1 728 60 60 THR HA H 3.930 0.020 1 729 60 60 THR HB H 4.198 0.020 1 730 60 60 THR HG2 H 1.212 0.020 1 731 60 60 THR C C 176.400 0.3 1 732 60 60 THR CA C 67.131 0.3 1 733 60 60 THR CB C 68.618 0.3 1 734 60 60 THR CG2 C 21.743 0.3 1 735 60 60 THR N N 118.340 0.3 1 736 61 61 ALA H H 8.001 0.020 1 737 61 61 ALA HA H 4.091 0.020 1 738 61 61 ALA HB H 1.365 0.020 1 739 61 61 ALA C C 180.081 0.3 1 740 61 61 ALA CA C 55.771 0.3 1 741 61 61 ALA CB C 18.832 0.3 1 742 61 61 ALA N N 124.782 0.3 1 743 62 62 MET H H 8.863 0.020 1 744 62 62 MET HA H 4.078 0.020 1 745 62 62 MET HB2 H 1.975 0.020 2 746 62 62 MET HB3 H 2.348 0.020 2 747 62 62 MET HG2 H 2.303 0.020 2 748 62 62 MET HG3 H 2.706 0.020 2 749 62 62 MET HE H 1.965 0.020 1 750 62 62 MET C C 178.300 0.3 1 751 62 62 MET CA C 59.755 0.3 1 752 62 62 MET CB C 32.945 0.3 1 753 62 62 MET CG C 33.644 0.3 1 754 62 62 MET CE C 17.411 0.3 1 755 62 62 MET N N 118.350 0.3 1 756 63 63 ASN H H 8.384 0.020 1 757 63 63 ASN HA H 4.532 0.020 1 758 63 63 ASN HB2 H 2.826 0.020 2 759 63 63 ASN HB3 H 3.038 0.020 2 760 63 63 ASN HD21 H 7.588 0.020 1 761 63 63 ASN HD22 H 6.907 0.020 1 762 63 63 ASN C C 179.159 0.3 1 763 63 63 ASN CA C 56.286 0.3 1 764 63 63 ASN CB C 37.640 0.3 1 765 63 63 ASN N N 119.704 0.3 1 766 63 63 ASN ND2 N 111.440 0.3 1 767 64 64 ARG H H 8.443 0.020 1 768 64 64 ARG HA H 4.153 0.020 1 769 64 64 ARG HB2 H 1.917 0.020 2 770 64 64 ARG HB3 H 2.027 0.020 2 771 64 64 ARG HG2 H 1.668 0.020 2 772 64 64 ARG HG3 H 1.935 0.020 2 773 64 64 ARG HD2 H 3.199 0.020 1 774 64 64 ARG HD3 H 3.199 0.020 1 775 64 64 ARG C C 179.300 0.3 1 776 64 64 ARG CA C 59.952 0.3 1 777 64 64 ARG CB C 30.640 0.3 1 778 64 64 ARG CG C 28.316 0.3 1 779 64 64 ARG CD C 43.801 0.3 1 780 64 64 ARG N N 122.612 0.3 1 781 65 65 PHE H H 8.538 0.020 1 782 65 65 PHE HA H 4.446 0.020 1 783 65 65 PHE HB2 H 3.244 0.020 2 784 65 65 PHE HB3 H 3.345 0.020 2 785 65 65 PHE HD1 H 7.145 0.020 1 786 65 65 PHE HD2 H 7.145 0.020 1 787 65 65 PHE HE1 H 7.178 0.020 1 788 65 65 PHE HE2 H 7.178 0.020 1 789 65 65 PHE HZ H 6.949 0.020 1 790 65 65 PHE C C 176.400 0.3 1 791 65 65 PHE CA C 60.475 0.3 1 792 65 65 PHE CB C 39.553 0.3 1 793 65 65 PHE CD1 C 130.989 0.3 1 794 65 65 PHE CE1 C 130.897 0.3 1 795 65 65 PHE CZ C 129.476 0.3 1 796 65 65 PHE N N 122.963 0.3 1 797 66 66 LYS H H 8.688 0.020 1 798 66 66 LYS HA H 3.552 0.020 1 799 66 66 LYS HB2 H 1.785 0.020 2 800 66 66 LYS HB3 H 2.108 0.020 2 801 66 66 LYS HG2 H 1.184 0.020 2 802 66 66 LYS HG3 H 1.351 0.020 2 803 66 66 LYS HD2 H 1.629 0.020 1 804 66 66 LYS HD3 H 1.629 0.020 1 805 66 66 LYS HE2 H 2.835 0.020 1 806 66 66 LYS HE3 H 2.835 0.020 1 807 66 66 LYS C C 177.482 0.3 1 808 66 66 LYS CA C 60.811 0.3 1 809 66 66 LYS CB C 32.589 0.3 1 810 66 66 LYS CG C 25.164 0.3 1 811 66 66 LYS CD C 29.685 0.3 1 812 66 66 LYS CE C 41.700 0.3 1 813 66 66 LYS N N 119.866 0.3 1 814 67 67 ALA H H 7.913 0.020 1 815 67 67 ALA HA H 4.204 0.020 1 816 67 67 ALA HB H 1.492 0.020 1 817 67 67 ALA C C 180.400 0.3 1 818 67 67 ALA CA C 55.266 0.3 1 819 67 67 ALA CB C 18.116 0.3 1 820 67 67 ALA N N 118.932 0.3 1 821 68 68 ALA H H 7.913 0.020 1 822 68 68 ALA HA H 4.150 0.020 1 823 68 68 ALA HB H 1.477 0.020 1 824 68 68 ALA C C 179.800 0.3 1 825 68 68 ALA CA C 55.333 0.3 1 826 68 68 ALA CB C 17.875 0.3 1 827 68 68 ALA N N 122.024 0.3 1 828 69 69 LEU H H 8.063 0.020 1 829 69 69 LEU HA H 3.811 0.020 1 830 69 69 LEU HB2 H 1.939 0.020 2 831 69 69 LEU HB3 H 1.019 0.020 2 832 69 69 LEU HG H 1.155 0.020 1 833 69 69 LEU HD1 H 0.480 0.020 1 834 69 69 LEU HD2 H 0.339 0.020 1 835 69 69 LEU C C 179.200 0.3 1 836 69 69 LEU CA C 57.756 0.3 1 837 69 69 LEU CB C 41.630 0.3 1 838 69 69 LEU CG C 26.158 0.3 1 839 69 69 LEU CD1 C 23.509 0.3 1 840 69 69 LEU CD2 C 27.432 0.3 1 841 69 69 LEU N N 118.742 0.3 1 842 70 70 GLU H H 8.572 0.020 1 843 70 70 GLU HA H 3.889 0.020 1 844 70 70 GLU HB2 H 1.930 0.020 2 845 70 70 GLU HB3 H 2.203 0.020 2 846 70 70 GLU HG2 H 2.143 0.020 2 847 70 70 GLU HG3 H 2.427 0.020 2 848 70 70 GLU C C 180.500 0.3 1 849 70 70 GLU CA C 60.030 0.3 1 850 70 70 GLU CB C 29.201 0.3 1 851 70 70 GLU CG C 37.461 0.3 1 852 70 70 GLU N N 120.447 0.3 1 853 71 71 GLU H H 8.223 0.020 1 854 71 71 GLU HA H 4.033 0.020 1 855 71 71 GLU HB2 H 2.147 0.020 1 856 71 71 GLU HB3 H 2.147 0.020 1 857 71 71 GLU HG2 H 2.039 0.020 2 858 71 71 GLU HG3 H 2.399 0.020 2 859 71 71 GLU C C 179.600 0.3 1 860 71 71 GLU CA C 59.900 0.3 1 861 71 71 GLU CB C 29.386 0.3 1 862 71 71 GLU CG C 36.660 0.3 1 863 71 71 GLU N N 122.078 0.3 1 864 72 72 ALA H H 8.357 0.020 1 865 72 72 ALA HA H 3.848 0.020 1 866 72 72 ALA HB H 1.373 0.020 1 867 72 72 ALA C C 178.500 0.3 1 868 72 72 ALA CA C 55.928 0.3 1 869 72 72 ALA CB C 17.288 0.3 1 870 72 72 ALA N N 122.800 0.3 1 871 73 73 ASN H H 8.481 0.020 1 872 73 73 ASN HA H 4.402 0.020 1 873 73 73 ASN HB2 H 2.472 0.020 2 874 73 73 ASN HB3 H 2.877 0.020 2 875 73 73 ASN HD21 H 7.453 0.020 1 876 73 73 ASN HD22 H 6.370 0.020 1 877 73 73 ASN C C 177.482 0.3 1 878 73 73 ASN CA C 56.442 0.3 1 879 73 73 ASN CB C 39.009 0.3 1 880 73 73 ASN N N 115.649 0.3 1 881 73 73 ASN ND2 N 109.983 0.3 1 882 74 74 GLY H H 8.016 0.020 1 883 74 74 GLY HA2 H 3.838 0.020 2 884 74 74 GLY HA3 H 3.950 0.020 2 885 74 74 GLY C C 177.100 0.3 1 886 74 74 GLY CA C 47.099 0.3 1 887 74 74 GLY N N 105.250 0.3 1 888 75 75 GLU H H 8.059 0.020 1 889 75 75 GLU HA H 4.075 0.020 1 890 75 75 GLU HB2 H 2.247 0.020 2 891 75 75 GLU HB3 H 2.326 0.020 2 892 75 75 GLU HG2 H 2.403 0.020 1 893 75 75 GLU HG3 H 2.403 0.020 1 894 75 75 GLU C C 178.500 0.3 1 895 75 75 GLU CA C 58.715 0.3 1 896 75 75 GLU CB C 29.868 0.3 1 897 75 75 GLU CG C 36.385 0.3 1 898 75 75 GLU N N 123.325 0.3 1 899 76 76 ILE H H 8.335 0.020 1 900 76 76 ILE HA H 3.775 0.020 1 901 76 76 ILE HB H 1.970 0.020 1 902 76 76 ILE HG12 H 0.984 0.020 2 903 76 76 ILE HG13 H 1.566 0.020 2 904 76 76 ILE HG2 H 0.870 0.020 1 905 76 76 ILE HD1 H 0.735 0.020 1 906 76 76 ILE C C 178.300 0.3 1 907 76 76 ILE CA C 65.639 0.3 1 908 76 76 ILE CB C 37.794 0.3 1 909 76 76 ILE CG1 C 29.154 0.3 1 910 76 76 ILE CG2 C 18.064 0.3 1 911 76 76 ILE CD1 C 16.828 0.3 1 912 76 76 ILE N N 120.296 0.3 1 913 77 77 GLU H H 7.833 0.020 1 914 77 77 GLU HA H 3.920 0.020 1 915 77 77 GLU HB2 H 2.044 0.020 1 916 77 77 GLU HB3 H 2.044 0.020 1 917 77 77 GLU HG2 H 2.206 0.020 1 918 77 77 GLU HG3 H 2.206 0.020 1 919 77 77 GLU C C 180.200 0.3 1 920 77 77 GLU CA C 59.700 0.3 1 921 77 77 GLU CB C 29.256 0.3 1 922 77 77 GLU CG C 35.669 0.3 1 923 77 77 GLU N N 119.274 0.3 1 924 78 78 LYS H H 7.711 0.020 1 925 78 78 LYS HA H 3.852 0.020 1 926 78 78 LYS HB2 H 1.479 0.020 2 927 78 78 LYS HB3 H 1.588 0.020 2 928 78 78 LYS HG2 H 0.489 0.020 2 929 78 78 LYS HG3 H 1.170 0.020 2 930 78 78 LYS HD2 H 1.196 0.020 2 931 78 78 LYS HD3 H 1.292 0.020 2 932 78 78 LYS HE2 H 2.307 0.020 2 933 78 78 LYS HE3 H 2.453 0.020 2 934 78 78 LYS C C 179.200 0.3 1 935 78 78 LYS CA C 60.037 0.3 1 936 78 78 LYS CB C 32.339 0.3 1 937 78 78 LYS CG C 24.174 0.3 1 938 78 78 LYS CD C 29.465 0.3 1 939 78 78 LYS CE C 41.475 0.3 1 940 78 78 LYS N N 121.462 0.3 1 941 79 79 PHE H H 8.160 0.020 1 942 79 79 PHE HA H 4.642 0.020 1 943 79 79 PHE HB2 H 2.675 0.020 2 944 79 79 PHE HB3 H 3.279 0.020 2 945 79 79 PHE HD1 H 6.741 0.020 1 946 79 79 PHE HD2 H 6.741 0.020 1 947 79 79 PHE HE1 H 6.842 0.020 1 948 79 79 PHE HE2 H 6.842 0.020 1 949 79 79 PHE HZ H 6.542 0.020 1 950 79 79 PHE C C 174.100 0.3 1 951 79 79 PHE CA C 58.304 0.3 1 952 79 79 PHE CB C 36.984 0.3 1 953 79 79 PHE CD1 C 130.274 0.3 1 954 79 79 PHE CE1 C 131.106 0.3 1 955 79 79 PHE CZ C 129.942 0.3 1 956 79 79 PHE N N 115.784 0.3 1 957 80 80 SER H H 7.649 0.020 1 958 80 80 SER HA H 4.454 0.020 1 959 80 80 SER HB2 H 4.034 0.020 2 960 80 80 SER HB3 H 4.084 0.020 2 961 80 80 SER C C 173.700 0.3 1 962 80 80 SER CA C 60.734 0.3 1 963 80 80 SER CB C 63.712 0.3 1 964 80 80 SER N N 113.079 0.3 1 965 81 81 ASN H H 7.267 0.020 1 966 81 81 ASN HA H 4.929 0.020 1 967 81 81 ASN HB2 H 2.836 0.020 2 968 81 81 ASN HB3 H 2.981 0.020 2 969 81 81 ASN HD21 H 7.674 0.020 1 970 81 81 ASN HD22 H 7.021 0.020 1 971 81 81 ASN C C 175.178 0.3 1 972 81 81 ASN CA C 52.384 0.3 1 973 81 81 ASN CB C 40.386 0.3 1 974 81 81 ASN N N 119.440 0.3 1 975 81 81 ASN ND2 N 113.318 0.3 1 976 82 82 ARG H H 8.390 0.020 1 977 82 82 ARG HA H 3.549 0.020 1 978 82 82 ARG HB2 H 1.725 0.020 1 979 82 82 ARG HB3 H 1.725 0.020 1 980 82 82 ARG HG2 H 1.108 0.020 2 981 82 82 ARG HG3 H 1.500 0.020 2 982 82 82 ARG HD2 H 2.954 0.020 2 983 82 82 ARG HD3 H 2.993 0.020 2 984 82 82 ARG HE H 9.966 0.020 1 985 82 82 ARG C C 177.700 0.3 1 986 82 82 ARG CA C 59.896 0.3 1 987 82 82 ARG CB C 30.246 0.3 1 988 82 82 ARG CG C 27.807 0.3 1 989 82 82 ARG CD C 43.338 0.3 1 990 82 82 ARG N N 127.019 0.3 1 991 82 82 ARG NE N 84.932 0.3 1 992 83 83 SER H H 8.406 0.020 1 993 83 83 SER HA H 3.892 0.020 1 994 83 83 SER HB2 H 4.180 0.020 1 995 83 83 SER HB3 H 4.180 0.020 1 996 83 83 SER C C 177.100 0.3 1 997 83 83 SER CA C 62.346 0.3 1 998 83 83 SER CB C 61.936 0.3 1 999 83 83 SER N N 114.499 0.3 1 1000 84 84 ASN H H 7.963 0.020 1 1001 84 84 ASN HA H 4.558 0.020 1 1002 84 84 ASN HB2 H 2.538 0.020 2 1003 84 84 ASN HB3 H 3.232 0.020 2 1004 84 84 ASN HD21 H 8.212 0.020 1 1005 84 84 ASN HD22 H 7.173 0.020 1 1006 84 84 ASN C C 178.206 0.3 1 1007 84 84 ASN CA C 55.479 0.3 1 1008 84 84 ASN CB C 37.655 0.3 1 1009 84 84 ASN N N 119.619 0.3 1 1010 84 84 ASN ND2 N 113.069 0.3 1 1011 85 85 ILE H H 7.752 0.020 1 1012 85 85 ILE HA H 3.775 0.020 1 1013 85 85 ILE HB H 1.963 0.020 1 1014 85 85 ILE HG12 H 0.959 0.020 2 1015 85 85 ILE HG13 H 1.485 0.020 2 1016 85 85 ILE HG2 H 0.389 0.020 1 1017 85 85 ILE HD1 H 0.788 0.020 1 1018 85 85 ILE C C 176.900 0.3 1 1019 85 85 ILE CA C 64.757 0.3 1 1020 85 85 ILE CB C 37.347 0.3 1 1021 85 85 ILE CG1 C 29.012 0.3 1 1022 85 85 ILE CG2 C 18.070 0.3 1 1023 85 85 ILE CD1 C 14.124 0.3 1 1024 85 85 ILE N N 122.120 0.3 1 1025 86 86 CYS H H 8.330 0.020 1 1026 86 86 CYS HA H 3.889 0.020 1 1027 86 86 CYS HB2 H 3.032 0.020 1 1028 86 86 CYS HB3 H 3.032 0.020 1 1029 86 86 CYS C C 177.400 0.3 1 1030 86 86 CYS CA C 63.950 0.3 1 1031 86 86 CYS CB C 26.908 0.3 1 1032 86 86 CYS N N 119.200 0.3 1 1033 87 87 ARG H H 7.897 0.020 1 1034 87 87 ARG HA H 3.982 0.020 1 1035 87 87 ARG HB2 H 1.915 0.020 1 1036 87 87 ARG HB3 H 1.915 0.020 1 1037 87 87 ARG HG2 H 1.608 0.020 2 1038 87 87 ARG HG3 H 1.774 0.020 2 1039 87 87 ARG HD2 H 3.157 0.020 2 1040 87 87 ARG HD3 H 3.212 0.020 2 1041 87 87 ARG C C 178.500 0.3 1 1042 87 87 ARG CA C 59.660 0.3 1 1043 87 87 ARG CB C 30.428 0.3 1 1044 87 87 ARG CG C 27.848 0.3 1 1045 87 87 ARG CD C 43.558 0.3 1 1046 87 87 ARG N N 119.031 0.3 1 1047 88 88 PHE H H 7.750 0.020 1 1048 88 88 PHE HA H 4.172 0.020 1 1049 88 88 PHE HB2 H 3.036 0.020 2 1050 88 88 PHE HB3 H 3.332 0.020 2 1051 88 88 PHE HD1 H 6.963 0.020 1 1052 88 88 PHE HD2 H 6.963 0.020 1 1053 88 88 PHE HE1 H 7.074 0.020 1 1054 88 88 PHE HE2 H 7.074 0.020 1 1055 88 88 PHE HZ H 7.050 0.020 1 1056 88 88 PHE C C 177.200 0.3 1 1057 88 88 PHE CA C 61.765 0.3 1 1058 88 88 PHE CB C 39.946 0.3 1 1059 88 88 PHE CD1 C 132.099 0.3 1 1060 88 88 PHE CE1 C 131.119 0.3 1 1061 88 88 PHE CZ C 129.391 0.3 1 1062 88 88 PHE N N 120.216 0.3 1 1063 89 89 LEU H H 8.590 0.020 1 1064 89 89 LEU HA H 3.591 0.020 1 1065 89 89 LEU HB2 H 1.621 0.020 2 1066 89 89 LEU HB3 H 1.145 0.020 2 1067 89 89 LEU HG H 1.645 0.020 1 1068 89 89 LEU HD1 H 0.688 0.020 1 1069 89 89 LEU HD2 H 0.332 0.020 1 1070 89 89 LEU C C 178.700 0.3 1 1071 89 89 LEU CA C 57.511 0.3 1 1072 89 89 LEU CB C 41.732 0.3 1 1073 89 89 LEU CG C 27.154 0.3 1 1074 89 89 LEU CD1 C 22.848 0.3 1 1075 89 89 LEU CD2 C 26.380 0.3 1 1076 89 89 LEU N N 117.900 0.3 1 1077 90 90 THR H H 7.675 0.020 1 1078 90 90 THR HA H 3.946 0.020 1 1079 90 90 THR HB H 4.146 0.020 1 1080 90 90 THR HG2 H 1.189 0.020 1 1081 90 90 THR C C 174.900 0.3 1 1082 90 90 THR CA C 65.365 0.3 1 1083 90 90 THR CB C 69.498 0.3 1 1084 90 90 THR CG2 C 21.653 0.3 1 1085 90 90 THR N N 112.054 0.3 1 1086 91 91 ALA H H 7.206 0.020 1 1087 91 91 ALA HA H 4.230 0.020 1 1088 91 91 ALA HB H 1.301 0.020 1 1089 91 91 ALA C C 177.500 0.3 1 1090 91 91 ALA CA C 53.097 0.3 1 1091 91 91 ALA CB C 20.044 0.3 1 1092 91 91 ALA N N 122.263 0.3 1 1093 92 92 SER H H 7.506 0.020 1 1094 92 92 SER HA H 4.084 0.020 1 1095 92 92 SER HB2 H 3.036 0.020 1 1096 92 92 SER HB3 H 3.036 0.020 1 1097 92 92 SER C C 175.344 0.3 1 1098 92 92 SER CA C 57.421 0.3 1 1099 92 92 SER CB C 64.092 0.3 1 1100 92 92 SER N N 112.869 0.3 1 1101 93 93 GLN H H 8.736 0.020 1 1102 93 93 GLN HA H 4.092 0.020 1 1103 93 93 GLN HB2 H 2.138 0.020 1 1104 93 93 GLN HB3 H 2.138 0.020 1 1105 93 93 GLN HG2 H 2.393 0.020 1 1106 93 93 GLN HG3 H 2.393 0.020 1 1107 93 93 GLN HE21 H 7.493 0.020 1 1108 93 93 GLN HE22 H 6.833 0.020 1 1109 93 93 GLN C C 176.700 0.3 1 1110 93 93 GLN CA C 57.767 0.3 1 1111 93 93 GLN CB C 29.203 0.3 1 1112 93 93 GLN CG C 34.000 0.3 1 1113 93 93 GLN N N 125.781 0.3 1 1114 93 93 GLN NE2 N 112.046 0.3 1 1115 94 94 ASP H H 7.777 0.020 1 1116 94 94 ASP HA H 4.520 0.020 1 1117 94 94 ASP HB2 H 2.522 0.020 2 1118 94 94 ASP HB3 H 2.789 0.020 2 1119 94 94 ASP C C 176.303 0.3 1 1120 94 94 ASP CA C 54.153 0.3 1 1121 94 94 ASP CB C 41.827 0.3 1 1122 94 94 ASP N N 116.341 0.3 1 1123 95 95 LYS H H 8.290 0.020 1 1124 95 95 LYS HA H 3.544 0.020 1 1125 95 95 LYS HB2 H 1.882 0.020 1 1126 95 95 LYS HB3 H 1.882 0.020 1 1127 95 95 LYS CA C 56.625 0.3 1 1128 95 95 LYS CB C 29.793 0.3 1 1129 95 95 LYS N N 114.139 0.3 1 1130 96 96 ILE H H 7.794 0.020 1 1131 96 96 ILE HA H 4.283 0.020 1 1132 96 96 ILE HB H 1.637 0.020 1 1133 96 96 ILE HG12 H 1.510 0.020 2 1134 96 96 ILE HG13 H 0.655 0.020 2 1135 96 96 ILE HG2 H 0.895 0.020 1 1136 96 96 ILE HD1 H 0.751 0.020 1 1137 96 96 ILE C C 177.000 0.3 1 1138 96 96 ILE CA C 60.904 0.3 1 1139 96 96 ILE CB C 38.046 0.3 1 1140 96 96 ILE CG1 C 27.283 0.3 1 1141 96 96 ILE CG2 C 19.051 0.3 1 1142 96 96 ILE CD1 C 13.581 0.3 1 1143 96 96 ILE N N 118.702 0.3 1 1144 97 97 LEU H H 8.613 0.020 1 1145 97 97 LEU HA H 3.072 0.020 1 1146 97 97 LEU HB2 H 0.445 0.020 2 1147 97 97 LEU HB3 H 0.147 0.020 2 1148 97 97 LEU HG H 0.052 0.020 1 1149 97 97 LEU HD1 H -0.467 0.020 1 1150 97 97 LEU HD2 H -0.314 0.020 1 1151 97 97 LEU C C 177.200 0.3 1 1152 97 97 LEU CA C 58.146 0.3 1 1153 97 97 LEU CB C 43.058 0.3 1 1154 97 97 LEU CG C 26.115 0.3 1 1155 97 97 LEU CD1 C 23.366 0.3 1 1156 97 97 LEU CD2 C 24.362 0.3 1 1157 97 97 LEU N N 131.063 0.3 1 1158 98 98 PHE H H 8.429 0.020 1 1159 98 98 PHE HA H 5.059 0.020 1 1160 98 98 PHE HB2 H 2.582 0.020 2 1161 98 98 PHE HB3 H 3.343 0.020 2 1162 98 98 PHE HD1 H 7.064 0.020 1 1163 98 98 PHE HD2 H 7.064 0.020 1 1164 98 98 PHE HE1 H 7.039 0.020 1 1165 98 98 PHE HE2 H 7.039 0.020 1 1166 98 98 PHE HZ H 6.955 0.020 1 1167 98 98 PHE C C 175.400 0.3 1 1168 98 98 PHE CA C 55.796 0.3 1 1169 98 98 PHE CB C 37.651 0.3 1 1170 98 98 PHE CD1 C 131.473 0.3 1 1171 98 98 PHE CE1 C 131.425 0.3 1 1172 98 98 PHE CZ C 129.021 0.3 1 1173 98 98 PHE N N 113.590 0.3 1 1174 99 99 LYS H H 6.773 0.020 1 1175 99 99 LYS HA H 3.836 0.020 1 1176 99 99 LYS HB2 H 1.797 0.020 2 1177 99 99 LYS HB3 H 1.848 0.020 2 1178 99 99 LYS HG2 H 1.347 0.020 2 1179 99 99 LYS HG3 H 1.569 0.020 2 1180 99 99 LYS HD2 H 1.762 0.020 1 1181 99 99 LYS HD3 H 1.762 0.020 1 1182 99 99 LYS HE2 H 2.927 0.020 1 1183 99 99 LYS HE3 H 2.927 0.020 1 1184 99 99 LYS C C 178.900 0.3 1 1185 99 99 LYS CA C 61.142 0.3 1 1186 99 99 LYS CB C 33.603 0.3 1 1187 99 99 LYS CG C 24.414 0.3 1 1188 99 99 LYS CD C 29.724 0.3 1 1189 99 99 LYS CE C 42.041 0.3 1 1190 99 99 LYS N N 119.435 0.3 1 1191 100 100 ASP H H 8.518 0.020 1 1192 100 100 ASP HA H 4.575 0.020 1 1193 100 100 ASP HB2 H 2.657 0.020 2 1194 100 100 ASP HB3 H 2.735 0.020 2 1195 100 100 ASP C C 179.000 0.3 1 1196 100 100 ASP CA C 57.998 0.3 1 1197 100 100 ASP CB C 40.605 0.3 1 1198 100 100 ASP N N 117.815 0.3 1 1199 101 101 VAL H H 8.206 0.020 1 1200 101 101 VAL HA H 3.808 0.020 1 1201 101 101 VAL HB H 2.119 0.020 1 1202 101 101 VAL HG1 H 0.920 0.020 1 1203 101 101 VAL HG2 H 1.086 0.020 1 1204 101 101 VAL C C 177.100 0.3 1 1205 101 101 VAL CA C 65.781 0.3 1 1206 101 101 VAL CB C 32.369 0.3 1 1207 101 101 VAL CG1 C 21.273 0.3 1 1208 101 101 VAL CG2 C 23.642 0.3 1 1209 101 101 VAL N N 122.472 0.3 1 1210 102 102 ASN H H 9.057 0.020 1 1211 102 102 ASN HA H 4.521 0.020 1 1212 102 102 ASN HB2 H 2.874 0.020 2 1213 102 102 ASN HB3 H 2.934 0.020 2 1214 102 102 ASN HD21 H 7.780 0.020 1 1215 102 102 ASN HD22 H 5.584 0.020 1 1216 102 102 ASN C C 178.500 0.3 1 1217 102 102 ASN CA C 56.380 0.3 1 1218 102 102 ASN CB C 37.999 0.3 1 1219 102 102 ASN N N 120.935 0.3 1 1220 102 102 ASN ND2 N 105.879 0.3 1 1221 103 103 ARG H H 7.638 0.020 1 1222 103 103 ARG HA H 4.131 0.020 1 1223 103 103 ARG HB2 H 2.004 0.020 2 1224 103 103 ARG HB3 H 2.100 0.020 2 1225 103 103 ARG HG2 H 1.724 0.020 1 1226 103 103 ARG HG3 H 1.724 0.020 1 1227 103 103 ARG HD2 H 3.215 0.020 2 1228 103 103 ARG HD3 H 3.292 0.020 2 1229 103 103 ARG C C 177.995 0.3 1 1230 103 103 ARG CA C 59.361 0.3 1 1231 103 103 ARG CB C 29.745 0.3 1 1232 103 103 ARG CG C 26.834 0.3 1 1233 103 103 ARG CD C 43.347 0.3 1 1234 103 103 ARG N N 120.761 0.3 1 1235 104 104 LYS H H 7.944 0.020 1 1236 104 104 LYS HA H 4.147 0.020 1 1237 104 104 LYS HB2 H 1.895 0.020 2 1238 104 104 LYS HB3 H 1.992 0.020 2 1239 104 104 LYS HG2 H 1.469 0.020 2 1240 104 104 LYS HG3 H 1.635 0.020 2 1241 104 104 LYS HD2 H 1.642 0.020 1 1242 104 104 LYS HD3 H 1.642 0.020 1 1243 104 104 LYS HE2 H 2.934 0.020 1 1244 104 104 LYS HE3 H 2.934 0.020 1 1245 104 104 LYS C C 179.454 0.3 1 1246 104 104 LYS CA C 60.278 0.3 1 1247 104 104 LYS CB C 32.501 0.3 1 1248 104 104 LYS CG C 26.032 0.3 1 1249 104 104 LYS CD C 29.657 0.3 1 1250 104 104 LYS CE C 42.056 0.3 1 1251 104 104 LYS N N 119.658 0.3 1 1252 105 105 LEU H H 8.990 0.020 1 1253 105 105 LEU HA H 4.015 0.020 1 1254 105 105 LEU HB2 H 2.250 0.020 2 1255 105 105 LEU HB3 H 1.482 0.020 2 1256 105 105 LEU HG H 1.882 0.020 1 1257 105 105 LEU HD1 H 0.685 0.020 1 1258 105 105 LEU HD2 H 0.690 0.020 1 1259 105 105 LEU C C 178.400 0.3 1 1260 105 105 LEU CA C 58.588 0.3 1 1261 105 105 LEU CB C 42.528 0.3 1 1262 105 105 LEU CG C 27.049 0.3 1 1263 105 105 LEU CD1 C 26.249 0.3 1 1264 105 105 LEU CD2 C 23.964 0.3 1 1265 105 105 LEU N N 118.264 0.3 1 1266 106 106 SER H H 8.030 0.020 1 1267 106 106 SER HA H 3.795 0.020 1 1268 106 106 SER HB2 H 3.654 0.020 2 1269 106 106 SER HB3 H 3.766 0.020 2 1270 106 106 SER C C 177.500 0.3 1 1271 106 106 SER CA C 61.619 0.3 1 1272 106 106 SER CB C 62.898 0.3 1 1273 106 106 SER N N 112.056 0.3 1 1274 107 107 ASP H H 8.439 0.020 1 1275 107 107 ASP HA H 4.400 0.020 1 1276 107 107 ASP HB2 H 2.664 0.020 2 1277 107 107 ASP HB3 H 2.896 0.020 2 1278 107 107 ASP C C 179.700 0.3 1 1279 107 107 ASP CA C 57.893 0.3 1 1280 107 107 ASP CB C 40.791 0.3 1 1281 107 107 ASP N N 121.932 0.3 1 1282 108 108 VAL H H 8.730 0.020 1 1283 108 108 VAL HA H 3.974 0.020 1 1284 108 108 VAL HB H 2.275 0.020 1 1285 108 108 VAL HG1 H 1.166 0.020 1 1286 108 108 VAL HG2 H 1.041 0.020 1 1287 108 108 VAL C C 178.293 0.3 1 1288 108 108 VAL CA C 65.761 0.3 1 1289 108 108 VAL CB C 31.590 0.3 1 1290 108 108 VAL CG1 C 23.246 0.3 1 1291 108 108 VAL CG2 C 22.374 0.3 1 1292 108 108 VAL N N 119.216 0.3 1 1293 109 109 TRP H H 8.710 0.020 1 1294 109 109 TRP HA H 4.249 0.020 1 1295 109 109 TRP HB2 H 3.274 0.020 2 1296 109 109 TRP HB3 H 3.361 0.020 2 1297 109 109 TRP HD1 H 6.872 0.020 1 1298 109 109 TRP HE1 H 9.896 0.020 1 1299 109 109 TRP HE3 H 6.913 0.020 1 1300 109 109 TRP HZ2 H 7.285 0.020 1 1301 109 109 TRP HZ3 H 6.607 0.020 1 1302 109 109 TRP HH2 H 6.921 0.020 1 1303 109 109 TRP C C 178.000 0.3 1 1304 109 109 TRP CA C 60.400 0.3 1 1305 109 109 TRP CB C 29.704 0.3 1 1306 109 109 TRP CD1 C 126.375 0.3 1 1307 109 109 TRP CE3 C 120.535 0.3 1 1308 109 109 TRP CZ2 C 114.106 0.3 1 1309 109 109 TRP CZ3 C 121.762 0.3 1 1310 109 109 TRP CH2 C 124.519 0.3 1 1311 109 109 TRP N N 121.918 0.3 1 1312 109 109 TRP NE1 N 127.384 0.3 1 1313 110 110 LYS H H 7.986 0.020 1 1314 110 110 LYS HA H 3.607 0.020 1 1315 110 110 LYS HB2 H 1.892 0.020 2 1316 110 110 LYS HB3 H 1.941 0.020 2 1317 110 110 LYS HG2 H 1.352 0.020 2 1318 110 110 LYS HG3 H 1.569 0.020 2 1319 110 110 LYS HD2 H 1.647 0.020 1 1320 110 110 LYS HD3 H 1.647 0.020 1 1321 110 110 LYS HE2 H 2.882 0.020 1 1322 110 110 LYS HE3 H 2.882 0.020 1 1323 110 110 LYS C C 178.000 0.3 1 1324 110 110 LYS CA C 60.632 0.3 1 1325 110 110 LYS CB C 32.233 0.3 1 1326 110 110 LYS CG C 25.245 0.3 1 1327 110 110 LYS CD C 29.649 0.3 1 1328 110 110 LYS CE C 42.260 0.3 1 1329 110 110 LYS N N 119.504 0.3 1 1330 111 111 GLU H H 7.001 0.020 1 1331 111 111 GLU HA H 3.986 0.020 1 1332 111 111 GLU HB2 H 2.031 0.020 1 1333 111 111 GLU HB3 H 2.031 0.020 1 1334 111 111 GLU HG2 H 2.078 0.020 2 1335 111 111 GLU HG3 H 2.281 0.020 2 1336 111 111 GLU C C 178.400 0.3 1 1337 111 111 GLU CA C 58.928 0.3 1 1338 111 111 GLU CB C 30.423 0.3 1 1339 111 111 GLU CG C 36.335 0.3 1 1340 111 111 GLU N N 116.619 0.3 1 1341 112 112 LEU H H 8.383 0.020 1 1342 112 112 LEU HA H 3.700 0.020 1 1343 112 112 LEU HB2 H 1.356 0.020 2 1344 112 112 LEU HB3 H 1.233 0.020 2 1345 112 112 LEU HG H 1.163 0.020 1 1346 112 112 LEU HD1 H 0.625 0.020 1 1347 112 112 LEU HD2 H 0.514 0.020 1 1348 112 112 LEU C C 177.600 0.3 1 1349 112 112 LEU CA C 57.980 0.3 1 1350 112 112 LEU CB C 42.451 0.3 1 1351 112 112 LEU CG C 26.850 0.3 1 1352 112 112 LEU CD1 C 24.601 0.3 1 1353 112 112 LEU CD2 C 26.033 0.3 1 1354 112 112 LEU N N 119.057 0.3 1 1355 113 113 SER H H 8.462 0.020 1 1356 113 113 SER HA H 3.182 0.020 1 1357 113 113 SER HB2 H 2.485 0.020 2 1358 113 113 SER HB3 H 2.918 0.020 2 1359 113 113 SER C C 176.300 0.3 1 1360 113 113 SER CA C 61.804 0.3 1 1361 113 113 SER CB C 61.896 0.3 1 1362 113 113 SER N N 113.021 0.3 1 1363 114 114 LEU H H 6.791 0.020 1 1364 114 114 LEU HA H 3.994 0.020 1 1365 114 114 LEU HB2 H 1.605 0.020 1 1366 114 114 LEU HB3 H 1.605 0.020 1 1367 114 114 LEU HG H 1.597 0.020 1 1368 114 114 LEU HD1 H 0.829 0.020 1 1369 114 114 LEU HD2 H 0.691 0.020 1 1370 114 114 LEU C C 179.100 0.3 1 1371 114 114 LEU CA C 58.159 0.3 1 1372 114 114 LEU CB C 41.993 0.3 1 1373 114 114 LEU CG C 27.118 0.3 1 1374 114 114 LEU CD1 C 24.514 0.3 1 1375 114 114 LEU CD2 C 25.794 0.3 1 1376 114 114 LEU N N 121.478 0.3 1 1377 115 115 LEU H H 7.279 0.020 1 1378 115 115 LEU HA H 4.014 0.020 1 1379 115 115 LEU HB2 H 1.785 0.020 2 1380 115 115 LEU HB3 H 1.254 0.020 2 1381 115 115 LEU HG H 1.730 0.020 1 1382 115 115 LEU HD1 H 0.748 0.020 1 1383 115 115 LEU HD2 H 0.656 0.020 1 1384 115 115 LEU C C 179.600 0.3 1 1385 115 115 LEU CA C 58.111 0.3 1 1386 115 115 LEU CB C 43.230 0.3 1 1387 115 115 LEU CG C 27.110 0.3 1 1388 115 115 LEU CD1 C 23.054 0.3 1 1389 115 115 LEU CD2 C 26.858 0.3 1 1390 115 115 LEU N N 118.106 0.3 1 1391 116 116 LEU H H 8.413 0.020 1 1392 116 116 LEU HA H 3.803 0.020 1 1393 116 116 LEU HB2 H 1.785 0.020 2 1394 116 116 LEU HB3 H 1.306 0.020 2 1395 116 116 LEU HG H 1.619 0.020 1 1396 116 116 LEU HD1 H 0.686 0.020 1 1397 116 116 LEU HD2 H 0.598 0.020 1 1398 116 116 LEU C C 179.141 0.3 1 1399 116 116 LEU CA C 57.797 0.3 1 1400 116 116 LEU CB C 41.635 0.3 1 1401 116 116 LEU CG C 26.838 0.3 1 1402 116 116 LEU CD1 C 23.690 0.3 1 1403 116 116 LEU CD2 C 26.294 0.3 1 1404 116 116 LEU N N 118.654 0.3 1 1405 117 117 GLN H H 7.951 0.020 1 1406 117 117 GLN HA H 4.286 0.020 1 1407 117 117 GLN HB2 H 2.135 0.020 2 1408 117 117 GLN HB3 H 2.170 0.020 2 1409 117 117 GLN HG2 H 2.234 0.020 2 1410 117 117 GLN HG3 H 2.427 0.020 2 1411 117 117 GLN HE21 H 7.205 0.020 1 1412 117 117 GLN HE22 H 6.734 0.020 1 1413 117 117 GLN C C 178.200 0.3 1 1414 117 117 GLN CA C 58.961 0.3 1 1415 117 117 GLN CB C 29.107 0.3 1 1416 117 117 GLN CG C 34.221 0.3 1 1417 117 117 GLN N N 119.143 0.3 1 1418 117 117 GLN NE2 N 110.751 0.3 1 1419 118 118 VAL H H 8.110 0.020 1 1420 118 118 VAL HA H 3.798 0.020 1 1421 118 118 VAL HB H 2.045 0.020 1 1422 118 118 VAL HG1 H 1.021 0.020 1 1423 118 118 VAL HG2 H 0.929 0.020 1 1424 118 118 VAL C C 177.900 0.3 1 1425 118 118 VAL CA C 65.518 0.3 1 1426 118 118 VAL CB C 32.992 0.3 1 1427 118 118 VAL CG1 C 22.264 0.3 1 1428 118 118 VAL CG2 C 21.267 0.3 1 1429 118 118 VAL N N 117.600 0.3 1 1430 119 119 GLU H H 8.595 0.020 1 1431 119 119 GLU HA H 4.260 0.020 1 1432 119 119 GLU HB2 H 2.030 0.020 2 1433 119 119 GLU HB3 H 2.139 0.020 2 1434 119 119 GLU HG2 H 2.158 0.020 2 1435 119 119 GLU HG3 H 2.419 0.020 2 1436 119 119 GLU C C 177.700 0.3 1 1437 119 119 GLU CA C 58.539 0.3 1 1438 119 119 GLU CB C 30.781 0.3 1 1439 119 119 GLU CG C 37.004 0.3 1 1440 119 119 GLU N N 116.946 0.3 1 1441 120 120 GLN H H 7.324 0.020 1 1442 120 120 GLN HA H 4.419 0.020 1 1443 120 120 GLN HB2 H 2.066 0.020 2 1444 120 120 GLN HB3 H 2.408 0.020 2 1445 120 120 GLN HG2 H 2.071 0.020 2 1446 120 120 GLN HG3 H 2.160 0.020 2 1447 120 120 GLN HE21 H 7.150 0.020 1 1448 120 120 GLN HE22 H 6.715 0.020 1 1449 120 120 GLN C C 174.700 0.3 1 1450 120 120 GLN CA C 54.736 0.3 1 1451 120 120 GLN CB C 28.781 0.3 1 1452 120 120 GLN CG C 33.613 0.3 1 1453 120 120 GLN N N 113.246 0.3 1 1454 120 120 GLN NE2 N 110.720 0.3 1 1455 121 121 ARG H H 7.410 0.020 1 1456 121 121 ARG HA H 4.094 0.020 1 1457 121 121 ARG HB2 H 1.832 0.020 2 1458 121 121 ARG HB3 H 1.908 0.020 2 1459 121 121 ARG HG2 H 1.495 0.020 1 1460 121 121 ARG HG3 H 1.495 0.020 1 1461 121 121 ARG HD2 H 3.143 0.020 1 1462 121 121 ARG HD3 H 3.143 0.020 1 1463 121 121 ARG C C 175.600 0.3 1 1464 121 121 ARG CA C 56.717 0.3 1 1465 121 121 ARG CB C 27.780 0.3 1 1466 121 121 ARG CG C 27.551 0.3 1 1467 121 121 ARG CD C 43.415 0.3 1 1468 121 121 ARG N N 114.800 0.3 1 1469 122 122 MET H H 7.755 0.020 1 1470 122 122 MET HA H 4.612 0.020 1 1471 122 122 MET HB2 H 1.595 0.020 2 1472 122 122 MET HB3 H 1.773 0.020 2 1473 122 122 MET HG2 H 2.479 0.020 1 1474 122 122 MET HG3 H 2.479 0.020 1 1475 122 122 MET HE H 2.001 0.020 1 1476 122 122 MET C C 174.054 0.3 1 1477 122 122 MET CA C 53.753 0.3 1 1478 122 122 MET CB C 34.451 0.3 1 1479 122 122 MET CG C 32.063 0.3 1 1480 122 122 MET CE C 17.784 0.3 1 1481 122 122 MET N N 120.009 0.3 1 1482 123 123 PRO HA H 4.438 0.020 1 1483 123 123 PRO HB2 H 2.140 0.020 2 1484 123 123 PRO HB3 H 1.885 0.020 2 1485 123 123 PRO HG2 H 1.948 0.020 1 1486 123 123 PRO HG3 H 1.948 0.020 1 1487 123 123 PRO HD2 H 3.824 0.020 2 1488 123 123 PRO HD3 H 3.622 0.020 2 1489 123 123 PRO C C 176.300 0.3 1 1490 123 123 PRO CA C 62.958 0.3 1 1491 123 123 PRO CB C 31.371 0.3 1 1492 123 123 PRO CG C 27.659 0.3 1 1493 123 123 PRO CD C 50.813 0.3 1 1494 124 124 VAL H H 8.062 0.020 1 1495 124 124 VAL HA H 4.062 0.020 1 1496 124 124 VAL HB H 1.943 0.020 1 1497 124 124 VAL HG1 H 0.837 0.020 1 1498 124 124 VAL HG2 H 0.819 0.020 1 1499 124 124 VAL C C 175.800 0.3 1 1500 124 124 VAL CA C 61.788 0.3 1 1501 124 124 VAL CB C 33.426 0.3 1 1502 124 124 VAL CG1 C 21.680 0.3 1 1503 124 124 VAL CG2 C 20.965 0.3 1 1504 124 124 VAL N N 119.957 0.3 1 1505 125 125 SER H H 8.417 0.020 1 1506 125 125 SER HA H 4.751 0.020 1 1507 125 125 SER HB2 H 3.841 0.020 1 1508 125 125 SER HB3 H 3.841 0.020 1 1509 125 125 SER C C 173.114 0.3 1 1510 125 125 SER CA C 56.296 0.3 1 1511 125 125 SER CB C 63.769 0.3 1 1512 125 125 SER N N 121.207 0.3 1 1513 126 126 PRO HA H 4.440 0.020 1 1514 126 126 PRO HB2 H 2.214 0.020 1 1515 126 126 PRO HB3 H 2.214 0.020 1 1516 126 126 PRO HG2 H 1.959 0.020 1 1517 126 126 PRO HG3 H 1.959 0.020 1 1518 126 126 PRO HD2 H 3.774 0.020 2 1519 126 126 PRO HD3 H 3.713 0.020 2 1520 126 126 PRO C C 177.100 0.3 1 1521 126 126 PRO CA C 63.695 0.3 1 1522 126 126 PRO CB C 32.224 0.3 1 1523 126 126 PRO CG C 27.754 0.3 1 1524 126 126 PRO CD C 50.989 0.3 1 1525 127 127 ILE H H 8.012 0.020 1 1526 127 127 ILE HA H 4.094 0.020 1 1527 127 127 ILE HB H 1.765 0.020 1 1528 127 127 ILE HG12 H 1.063 0.020 2 1529 127 127 ILE HG13 H 1.327 0.020 2 1530 127 127 ILE HG2 H 0.773 0.020 1 1531 127 127 ILE HD1 H 0.681 0.020 1 1532 127 127 ILE C C 176.300 0.3 1 1533 127 127 ILE CA C 61.569 0.3 1 1534 127 127 ILE CB C 38.759 0.3 1 1535 127 127 ILE CG1 C 27.534 0.3 1 1536 127 127 ILE CG2 C 17.776 0.3 1 1537 127 127 ILE CD1 C 13.245 0.3 1 1538 127 127 ILE N N 119.775 0.3 1 1539 128 128 SER H H 8.189 0.020 1 1540 128 128 SER HA H 4.347 0.020 1 1541 128 128 SER HB2 H 3.776 0.020 2 1542 128 128 SER HB3 H 3.815 0.020 2 1543 128 128 SER C C 174.600 0.3 1 1544 128 128 SER CA C 58.565 0.3 1 1545 128 128 SER CB C 63.697 0.3 1 1546 128 128 SER N N 118.734 0.3 1 1547 129 129 GLN H H 8.306 0.020 1 1548 129 129 GLN HA H 4.159 0.020 1 1549 129 129 GLN HB2 H 1.821 0.020 1 1550 129 129 GLN HB3 H 1.821 0.020 1 1551 129 129 GLN HG2 H 2.170 0.020 1 1552 129 129 GLN HG3 H 2.170 0.020 1 1553 129 129 GLN HE21 H 7.275 0.020 1 1554 129 129 GLN HE22 H 6.620 0.020 1 1555 129 129 GLN C C 176.200 0.3 1 1556 129 129 GLN CA C 57.889 0.3 1 1557 129 129 GLN CB C 29.100 0.3 1 1558 129 129 GLN CG C 33.951 0.3 1 1559 129 129 GLN N N 122.493 0.3 1 1560 129 129 GLN NE2 N 111.544 0.3 1 1561 130 130 GLY H H 8.138 0.020 1 1562 130 130 GLY HA2 H 2.970 0.020 2 1563 130 130 GLY HA3 H 3.569 0.020 2 1564 130 130 GLY C C 175.100 0.3 1 1565 130 130 GLY CA C 45.409 0.3 1 1566 130 130 GLY N N 109.162 0.3 1 1567 131 131 ALA H H 8.057 0.020 1 1568 131 131 ALA HA H 4.205 0.020 1 1569 131 131 ALA HB H 1.374 0.020 1 1570 131 131 ALA C C 178.700 0.3 1 1571 131 131 ALA CA C 53.902 0.3 1 1572 131 131 ALA CB C 19.082 0.3 1 1573 131 131 ALA N N 124.751 0.3 1 1574 132 132 SER H H 8.324 0.020 1 1575 132 132 SER HA H 4.529 0.020 1 1576 132 132 SER HB2 H 3.942 0.020 2 1577 132 132 SER HB3 H 4.088 0.020 2 1578 132 132 SER C C 175.700 0.3 1 1579 132 132 SER CA C 58.772 0.3 1 1580 132 132 SER CB C 63.999 0.3 1 1581 132 132 SER N N 113.295 0.3 1 1582 133 133 TRP H H 8.418 0.020 1 1583 133 133 TRP HA H 4.489 0.020 1 1584 133 133 TRP HB2 H 3.125 0.020 1 1585 133 133 TRP HB3 H 3.125 0.020 1 1586 133 133 TRP HD1 H 6.946 0.020 1 1587 133 133 TRP HE1 H 9.969 0.020 1 1588 133 133 TRP HE3 H 7.462 0.020 1 1589 133 133 TRP HZ2 H 7.228 0.020 1 1590 133 133 TRP HZ3 H 7.201 0.020 1 1591 133 133 TRP HH2 H 6.749 0.020 1 1592 133 133 TRP C C 178.200 0.3 1 1593 133 133 TRP CA C 59.005 0.3 1 1594 133 133 TRP CB C 29.037 0.3 1 1595 133 133 TRP CD1 C 124.080 0.3 1 1596 133 133 TRP CE3 C 121.507 0.3 1 1597 133 133 TRP CZ2 C 113.728 0.3 1 1598 133 133 TRP CZ3 C 121.501 0.3 1 1599 133 133 TRP CH2 C 123.089 0.3 1 1600 133 133 TRP N N 122.866 0.3 1 1601 133 133 TRP NE1 N 127.797 0.3 1 1602 134 134 ALA H H 8.386 0.020 1 1603 134 134 ALA HA H 4.195 0.020 1 1604 134 134 ALA HB H 1.456 0.020 1 1605 134 134 ALA C C 180.700 0.3 1 1606 134 134 ALA CA C 55.752 0.3 1 1607 134 134 ALA CB C 18.126 0.3 1 1608 134 134 ALA N N 120.478 0.3 1 1609 135 135 GLN H H 7.838 0.020 1 1610 135 135 GLN HA H 4.055 0.020 1 1611 135 135 GLN HB2 H 2.102 0.020 2 1612 135 135 GLN HB3 H 2.155 0.020 2 1613 135 135 GLN HG2 H 2.388 0.020 1 1614 135 135 GLN HG3 H 2.388 0.020 1 1615 135 135 GLN HE21 H 7.509 0.020 1 1616 135 135 GLN HE22 H 6.844 0.020 1 1617 135 135 GLN C C 179.200 0.3 1 1618 135 135 GLN CA C 58.981 0.3 1 1619 135 135 GLN CB C 28.461 0.3 1 1620 135 135 GLN CG C 34.272 0.3 1 1621 135 135 GLN N N 118.881 0.3 1 1622 135 135 GLN NE2 N 111.845 0.3 1 1623 136 136 GLU H H 7.715 0.020 1 1624 136 136 GLU HA H 3.780 0.020 1 1625 136 136 GLU HB2 H 1.526 0.020 2 1626 136 136 GLU HB3 H 1.884 0.020 2 1627 136 136 GLU HG2 H 2.087 0.020 2 1628 136 136 GLU HG3 H 2.449 0.020 2 1629 136 136 GLU C C 177.800 0.3 1 1630 136 136 GLU CA C 59.194 0.3 1 1631 136 136 GLU CB C 30.178 0.3 1 1632 136 136 GLU CG C 36.352 0.3 1 1633 136 136 GLU N N 120.900 0.3 1 1634 137 137 ASP H H 8.778 0.020 1 1635 137 137 ASP HA H 4.418 0.020 1 1636 137 137 ASP HB2 H 2.600 0.020 2 1637 137 137 ASP HB3 H 2.882 0.020 2 1638 137 137 ASP C C 178.100 0.3 1 1639 137 137 ASP CA C 57.446 0.3 1 1640 137 137 ASP CB C 40.253 0.3 1 1641 137 137 ASP N N 118.144 0.3 1 1642 138 138 GLN H H 7.497 0.020 1 1643 138 138 GLN HA H 3.850 0.020 1 1644 138 138 GLN HB2 H 2.155 0.020 1 1645 138 138 GLN HB3 H 2.155 0.020 1 1646 138 138 GLN HG2 H 2.378 0.020 2 1647 138 138 GLN HG3 H 2.462 0.020 2 1648 138 138 GLN HE21 H 7.482 0.020 1 1649 138 138 GLN HE22 H 6.896 0.020 1 1650 138 138 GLN C C 178.400 0.3 1 1651 138 138 GLN CA C 59.096 0.3 1 1652 138 138 GLN CB C 28.664 0.3 1 1653 138 138 GLN CG C 34.001 0.3 1 1654 138 138 GLN N N 116.856 0.3 1 1655 138 138 GLN NE2 N 113.038 0.3 1 1656 139 139 GLN H H 7.512 0.020 1 1657 139 139 GLN HA H 4.074 0.020 1 1658 139 139 GLN HB2 H 2.156 0.020 1 1659 139 139 GLN HB3 H 2.156 0.020 1 1660 139 139 GLN HG2 H 2.430 0.020 2 1661 139 139 GLN HG3 H 2.492 0.020 2 1662 139 139 GLN HE21 H 7.478 0.020 1 1663 139 139 GLN HE22 H 6.901 0.020 1 1664 139 139 GLN C C 178.900 0.3 1 1665 139 139 GLN CA C 58.900 0.3 1 1666 139 139 GLN CB C 28.600 0.3 1 1667 139 139 GLN CG C 34.189 0.3 1 1668 139 139 GLN N N 119.420 0.3 1 1669 139 139 GLN NE2 N 113.027 0.3 1 1670 140 140 ASP H H 9.106 0.020 1 1671 140 140 ASP HA H 3.981 0.020 1 1672 140 140 ASP HB2 H 2.092 0.020 2 1673 140 140 ASP HB3 H 2.772 0.020 2 1674 140 140 ASP C C 177.700 0.3 1 1675 140 140 ASP CA C 57.444 0.3 1 1676 140 140 ASP CB C 40.868 0.3 1 1677 140 140 ASP N N 121.597 0.3 1 1678 141 141 ALA H H 8.702 0.020 1 1679 141 141 ALA HA H 4.211 0.020 1 1680 141 141 ALA HB H 1.362 0.020 1 1681 141 141 ALA C C 180.800 0.3 1 1682 141 141 ALA CA C 55.042 0.3 1 1683 141 141 ALA CB C 19.643 0.3 1 1684 141 141 ALA N N 120.867 0.3 1 1685 142 142 ASP H H 7.833 0.020 1 1686 142 142 ASP HA H 4.390 0.020 1 1687 142 142 ASP HB2 H 2.694 0.020 2 1688 142 142 ASP HB3 H 2.837 0.020 2 1689 142 142 ASP C C 178.600 0.3 1 1690 142 142 ASP CA C 57.833 0.3 1 1691 142 142 ASP CB C 41.480 0.3 1 1692 142 142 ASP N N 119.138 0.3 1 1693 143 143 GLU H H 7.835 0.020 1 1694 143 143 GLU HA H 3.987 0.020 1 1695 143 143 GLU HB2 H 2.033 0.020 2 1696 143 143 GLU HB3 H 2.169 0.020 2 1697 143 143 GLU HG2 H 2.218 0.020 2 1698 143 143 GLU HG3 H 2.462 0.020 2 1699 143 143 GLU C C 180.100 0.3 1 1700 143 143 GLU CA C 59.969 0.3 1 1701 143 143 GLU CB C 29.664 0.3 1 1702 143 143 GLU CG C 36.675 0.3 1 1703 143 143 GLU N N 119.500 0.3 1 1704 144 144 ASP H H 8.834 0.020 1 1705 144 144 ASP HA H 4.612 0.020 1 1706 144 144 ASP HB2 H 2.779 0.020 2 1707 144 144 ASP HB3 H 2.804 0.020 2 1708 144 144 ASP C C 179.500 0.3 1 1709 144 144 ASP CA C 57.616 0.3 1 1710 144 144 ASP CB C 41.294 0.3 1 1711 144 144 ASP N N 120.963 0.3 1 1712 145 145 ARG H H 8.507 0.020 1 1713 145 145 ARG HA H 4.123 0.020 1 1714 145 145 ARG HB2 H 2.040 0.020 1 1715 145 145 ARG HB3 H 2.040 0.020 1 1716 145 145 ARG HG2 H 1.724 0.020 1 1717 145 145 ARG HG3 H 1.724 0.020 1 1718 145 145 ARG HD2 H 3.194 0.020 1 1719 145 145 ARG HD3 H 3.194 0.020 1 1720 145 145 ARG C C 178.700 0.3 1 1721 145 145 ARG CA C 59.580 0.3 1 1722 145 145 ARG CB C 29.698 0.3 1 1723 145 145 ARG CG C 27.262 0.3 1 1724 145 145 ARG CD C 44.012 0.3 1 1725 145 145 ARG N N 121.496 0.3 1 1726 146 146 ARG H H 7.673 0.020 1 1727 146 146 ARG HA H 4.110 0.020 1 1728 146 146 ARG HB2 H 1.913 0.020 1 1729 146 146 ARG HB3 H 1.913 0.020 1 1730 146 146 ARG HG2 H 1.608 0.020 2 1731 146 146 ARG HG3 H 1.829 0.020 2 1732 146 146 ARG HD2 H 3.217 0.020 1 1733 146 146 ARG HD3 H 3.217 0.020 1 1734 146 146 ARG C C 178.400 0.3 1 1735 146 146 ARG CA C 59.405 0.3 1 1736 146 146 ARG CB C 30.307 0.3 1 1737 146 146 ARG CG C 28.675 0.3 1 1738 146 146 ARG CD C 43.654 0.3 1 1739 146 146 ARG N N 119.361 0.3 1 1740 147 147 ALA H H 7.849 0.020 1 1741 147 147 ALA HA H 4.267 0.020 1 1742 147 147 ALA HB H 1.621 0.020 1 1743 147 147 ALA C C 179.620 0.3 1 1744 147 147 ALA CA C 54.333 0.3 1 1745 147 147 ALA CB C 19.073 0.3 1 1746 147 147 ALA N N 120.151 0.3 1 1747 148 148 PHE H H 8.223 0.020 1 1748 148 148 PHE HA H 4.318 0.020 1 1749 148 148 PHE HB2 H 3.064 0.020 2 1750 148 148 PHE HB3 H 3.297 0.020 2 1751 148 148 PHE HD1 H 7.220 0.020 1 1752 148 148 PHE HD2 H 7.220 0.020 1 1753 148 148 PHE HE1 H 7.038 0.020 1 1754 148 148 PHE HE2 H 7.038 0.020 1 1755 148 148 PHE HZ H 7.139 0.020 1 1756 148 148 PHE C C 176.900 0.3 1 1757 148 148 PHE CA C 60.782 0.3 1 1758 148 148 PHE CB C 39.849 0.3 1 1759 148 148 PHE CD1 C 132.144 0.3 1 1760 148 148 PHE CE1 C 131.013 0.3 1 1761 148 148 PHE CZ C 129.509 0.3 1 1762 148 148 PHE N N 119.894 0.3 1 1763 149 149 GLN H H 7.963 0.020 1 1764 149 149 GLN HA H 4.082 0.020 1 1765 149 149 GLN HB2 H 2.105 0.020 1 1766 149 149 GLN HB3 H 2.105 0.020 1 1767 149 149 GLN HG2 H 2.437 0.020 2 1768 149 149 GLN HG3 H 2.517 0.020 2 1769 149 149 GLN HE21 H 7.512 0.020 1 1770 149 149 GLN HE22 H 6.785 0.020 1 1771 149 149 GLN C C 176.579 0.3 1 1772 149 149 GLN CA C 57.007 0.3 1 1773 149 149 GLN CB C 28.945 0.3 1 1774 149 149 GLN CG C 34.100 0.3 1 1775 149 149 GLN N N 118.416 0.3 1 1776 149 149 GLN NE2 N 111.501 0.3 1 1777 150 150 MET H H 7.707 0.020 1 1778 150 150 MET HA H 4.308 0.020 1 1779 150 150 MET HB2 H 2.056 0.020 2 1780 150 150 MET HB3 H 2.153 0.020 2 1781 150 150 MET HG2 H 2.504 0.020 2 1782 150 150 MET HG3 H 2.656 0.020 2 1783 150 150 MET HE H 2.010 0.020 1 1784 150 150 MET C C 176.413 0.3 1 1785 150 150 MET CA C 56.207 0.3 1 1786 150 150 MET CB C 32.792 0.3 1 1787 150 150 MET CG C 32.396 0.3 1 1788 150 150 MET CE C 17.743 0.3 1 1789 150 150 MET N N 117.791 0.3 1 1790 151 151 LEU H H 7.642 0.020 1 1791 151 151 LEU HA H 4.225 0.020 1 1792 151 151 LEU HB2 H 1.561 0.020 2 1793 151 151 LEU HB3 H 1.466 0.020 2 1794 151 151 LEU HG H 1.650 0.020 1 1795 151 151 LEU HD1 H 0.848 0.020 1 1796 151 151 LEU HD2 H 0.825 0.020 1 1797 151 151 LEU C C 177.100 0.3 1 1798 151 151 LEU CA C 55.523 0.3 1 1799 151 151 LEU CB C 42.326 0.3 1 1800 151 151 LEU CG C 26.748 0.3 1 1801 151 151 LEU CD1 C 25.397 0.3 1 1802 151 151 LEU CD2 C 23.582 0.3 1 1803 151 151 LEU N N 120.987 0.3 1 1804 152 152 ARG H H 8.086 0.020 1 1805 152 152 ARG HA H 4.224 0.020 1 1806 152 152 ARG HB2 H 1.745 0.020 2 1807 152 152 ARG HB3 H 1.884 0.020 2 1808 152 152 ARG HG2 H 1.573 0.020 1 1809 152 152 ARG HG3 H 1.573 0.020 1 1810 152 152 ARG HD2 H 3.116 0.020 1 1811 152 152 ARG HD3 H 3.116 0.020 1 1812 152 152 ARG C C 176.340 0.3 1 1813 152 152 ARG CA C 56.273 0.3 1 1814 152 152 ARG CB C 31.267 0.3 1 1815 152 152 ARG CG C 27.341 0.3 1 1816 152 152 ARG CD C 43.575 0.3 1 1817 152 152 ARG N N 121.736 0.3 1 1818 153 153 ARG H H 8.449 0.020 1 1819 153 153 ARG HA H 4.083 0.020 1 1820 153 153 ARG HB2 H 1.682 0.020 2 1821 153 153 ARG HB3 H 1.748 0.020 2 1822 153 153 ARG HG2 H 1.602 0.020 1 1823 153 153 ARG HG3 H 1.602 0.020 1 1824 153 153 ARG HD2 H 3.126 0.020 1 1825 153 153 ARG HD3 H 3.126 0.020 1 1826 153 153 ARG C C 176.155 0.3 1 1827 153 153 ARG CA C 56.045 0.3 1 1828 153 153 ARG CB C 30.968 0.3 1 1829 153 153 ARG CG C 26.929 0.3 1 1830 153 153 ARG CD C 43.258 0.3 1 1831 153 153 ARG N N 122.473 0.3 1 1832 154 154 ASP H H 8.324 0.020 1 1833 154 154 ASP HA H 4.483 0.020 1 1834 154 154 ASP HB2 H 2.578 0.020 2 1835 154 154 ASP HB3 H 2.640 0.020 2 1836 154 154 ASP C C 175.934 0.3 1 1837 154 154 ASP CA C 55.075 0.3 1 1838 154 154 ASP CB C 41.221 0.3 1 1839 154 154 ASP N N 120.222 0.3 1 1840 155 155 ASN H H 8.288 0.020 1 1841 155 155 ASN HA H 4.638 0.020 1 1842 155 155 ASN HB2 H 2.726 0.020 2 1843 155 155 ASN HB3 H 2.780 0.020 2 1844 155 155 ASN HD21 H 7.565 0.020 1 1845 155 155 ASN HD22 H 6.828 0.020 1 1846 155 155 ASN C C 174.114 0.3 1 1847 155 155 ASN CA C 53.535 0.3 1 1848 155 155 ASN CB C 39.109 0.3 1 1849 155 155 ASN N N 117.219 0.3 1 1850 155 155 ASN ND2 N 112.861 0.3 1 1851 156 156 GLU H H 7.789 0.020 1 1852 156 156 GLU HA H 4.067 0.020 1 1853 156 156 GLU HB2 H 1.854 0.020 1 1854 156 156 GLU HB3 H 1.854 0.020 1 1855 156 156 GLU HG2 H 2.169 0.020 1 1856 156 156 GLU HG3 H 2.169 0.020 1 1857 156 156 GLU C C 181.062 0.3 1 1858 156 156 GLU CA C 58.154 0.3 1 1859 156 156 GLU CB C 31.143 0.3 1 1860 156 156 GLU N N 125.348 0.3 1 stop_ save_