data_17612 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of a Protein With a Redesigned Hydrophobic Core, Northeast Structural Genomics Consortium Target OR38 ; _BMRB_accession_number 17612 _BMRB_flat_file_name bmr17612.str _Entry_type original _Submission_date 2011-04-29 _Accession_date 2011-04-29 _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 Mills Jeffrey L. . 2 Murphy Grant . . 3 Miley Mike . . 4 Machius Mischa . . 5 Kuhlman Brian . . 6 Szyperski Thomas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 691 "13C chemical shifts" 489 "15N chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-06-01 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR Structure of a Protein With a Redesigned Hydrophobic Core, Northeast Structural Genomics Consortium Target OR38' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mills Jeffrey L. . 2 Murphy Grant . . 3 Miley Mike . . 4 Machius Mischa . . 5 Kuhlman Brian . . 6 Szyperski Thomas . . stop_ _Journal_abbreviation 'To be published' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name OR38 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label OR38 $OR38 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_OR38 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common OR38 _Molecular_mass 13266.547 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 113 _Mol_residue_sequence ; MGSHQEYIKKVTDELKELIQ NVNDDIKEVEKNPEDMEYWN KIYRLVHTMKEITETMGFSS VAKVLHTIMNLVDKMLNSEI KITSDLIDKVKKKLDMVTRE LDKKVSGSYLVPR ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 HIS 5 GLN 6 GLU 7 TYR 8 ILE 9 LYS 10 LYS 11 VAL 12 THR 13 ASP 14 GLU 15 LEU 16 LYS 17 GLU 18 LEU 19 ILE 20 GLN 21 ASN 22 VAL 23 ASN 24 ASP 25 ASP 26 ILE 27 LYS 28 GLU 29 VAL 30 GLU 31 LYS 32 ASN 33 PRO 34 GLU 35 ASP 36 MET 37 GLU 38 TYR 39 TRP 40 ASN 41 LYS 42 ILE 43 TYR 44 ARG 45 LEU 46 VAL 47 HIS 48 THR 49 MET 50 LYS 51 GLU 52 ILE 53 THR 54 GLU 55 THR 56 MET 57 GLY 58 PHE 59 SER 60 SER 61 VAL 62 ALA 63 LYS 64 VAL 65 LEU 66 HIS 67 THR 68 ILE 69 MET 70 ASN 71 LEU 72 VAL 73 ASP 74 LYS 75 MET 76 LEU 77 ASN 78 SER 79 GLU 80 ILE 81 LYS 82 ILE 83 THR 84 SER 85 ASP 86 LEU 87 ILE 88 ASP 89 LYS 90 VAL 91 LYS 92 LYS 93 LYS 94 LEU 95 ASP 96 MET 97 VAL 98 THR 99 ARG 100 GLU 101 LEU 102 ASP 103 LYS 104 LYS 105 VAL 106 SER 107 GLY 108 SER 109 TYR 110 LEU 111 VAL 112 PRO 113 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-10 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 PDB 2LCH "Solution Nmr Structure Of A Protein With A Redesigned Hydrophobic Core, Northeast Structural Genomics Consortium Target Or38" 100.00 113 100.00 100.00 4.20e-73 PDB 3U3B "Crystal Structure Of Computationally Redesigned Four-Helix Bundle" 100.00 113 100.00 100.00 4.20e-73 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $OR38 . . . . . . 'Computational redesign of Chemotaxis protein CheA from Thermotoga maritima' 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 $OR38 'recombinant technology' . Escherichia coli . pet21b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NC _Saveframe_category sample _Sample_type solution _Details '1.0 mM [U-100% 13C; U-100% 15N] OR38, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $OR38 1.0 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 100 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_NC5 _Saveframe_category sample _Sample_type solution _Details '1.0 mM [U-10% 13C; U-100% 15N] OR38, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $OR38 1.0 mM '[U-10% 13C; U-100% 15N]' 'sodium phosphate' 100 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.8 loop_ _Vendor _Address _Electronic_address 'Keller et al.' . . stop_ loop_ _Task 'data analysis' 'peak picking' 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'refinement,geometry optimization,structure solution' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'data analysis,refinement' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'data analysis,chemical shift assignment' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_PINE _Saveframe_category software _Name PINE _Version . loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $NC save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $NC save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $NC save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $NC save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $NC save_ save_3D_simutaneous_13C-aromatic,13C-aliphatic,15N_edited_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' _Sample_label $NC save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $NC save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $NC save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $NC save_ save_2D_1H-15N_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $NC5 save_ save_3D_HN(CA)CO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $NC save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 n/a indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' stop_ loop_ _Sample_label $NC stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name OR38 _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 GLY HA2 H 3.910 0.020 2 2 2 2 GLY HA3 H 3.910 0.020 2 3 2 2 GLY CA C 43.503 0.300 1 4 4 4 HIS HA H 4.589 0.020 1 5 4 4 HIS HB2 H 3.180 0.020 2 6 4 4 HIS HB3 H 3.180 0.020 2 7 4 4 HIS HD2 H 7.047 0.020 1 8 4 4 HIS CA C 58.691 0.300 1 9 4 4 HIS CB C 30.166 0.300 1 10 4 4 HIS CD2 C 119.252 0.300 1 11 5 5 GLN HA H 3.996 0.020 1 12 5 5 GLN HB2 H 2.088 0.020 2 13 5 5 GLN HB3 H 2.047 0.020 2 14 5 5 GLN HG2 H 2.419 0.020 2 15 5 5 GLN HG3 H 2.377 0.020 2 16 5 5 GLN HE21 H 7.214 0.020 2 17 5 5 GLN HE22 H 7.073 0.020 2 18 5 5 GLN C C 178.083 0.300 1 19 5 5 GLN CA C 58.933 0.300 1 20 5 5 GLN CB C 28.189 0.300 1 21 5 5 GLN CG C 34.090 0.300 1 22 5 5 GLN NE2 N 110.615 0.300 1 23 6 6 GLU H H 8.144 0.020 1 24 6 6 GLU HA H 4.037 0.020 1 25 6 6 GLU HB2 H 2.080 0.020 2 26 6 6 GLU HB3 H 2.080 0.020 2 27 6 6 GLU HG2 H 2.346 0.020 2 28 6 6 GLU HG3 H 2.290 0.020 2 29 6 6 GLU C C 178.298 0.300 1 30 6 6 GLU CA C 58.917 0.300 1 31 6 6 GLU CB C 29.503 0.300 1 32 6 6 GLU CG C 36.647 0.300 1 33 6 6 GLU N N 119.732 0.300 1 34 7 7 TYR H H 7.964 0.020 1 35 7 7 TYR HA H 4.361 0.020 1 36 7 7 TYR HB2 H 3.174 0.020 1 37 7 7 TYR HB3 H 3.100 0.020 1 38 7 7 TYR HD1 H 7.023 0.020 3 39 7 7 TYR HD2 H 7.023 0.020 3 40 7 7 TYR HE1 H 6.731 0.020 3 41 7 7 TYR HE2 H 6.731 0.020 3 42 7 7 TYR C C 176.609 0.300 1 43 7 7 TYR CA C 60.558 0.300 1 44 7 7 TYR CB C 37.802 0.300 1 45 7 7 TYR CD1 C 132.685 0.300 1 46 7 7 TYR CE1 C 118.223 0.300 1 47 7 7 TYR N N 121.809 0.300 1 48 8 8 ILE H H 8.076 0.020 1 49 8 8 ILE HA H 3.550 0.020 1 50 8 8 ILE HB H 1.912 0.020 1 51 8 8 ILE HG2 H 0.860 0.020 1 52 8 8 ILE HG12 H 1.424 0.020 2 53 8 8 ILE HG13 H 1.184 0.020 2 54 8 8 ILE HD1 H 0.797 0.020 1 55 8 8 ILE C C 178.724 0.300 1 56 8 8 ILE CA C 62.962 0.300 1 57 8 8 ILE CB C 36.940 0.300 1 58 8 8 ILE CG1 C 27.992 0.300 1 59 8 8 ILE CG2 C 17.296 0.300 1 60 8 8 ILE CD1 C 11.623 0.300 1 61 8 8 ILE N N 118.625 0.300 1 62 9 9 LYS H H 7.998 0.020 1 63 9 9 LYS HA H 3.938 0.020 1 64 9 9 LYS HB2 H 1.897 0.020 2 65 9 9 LYS HB3 H 1.856 0.020 2 66 9 9 LYS HG2 H 1.441 0.020 2 67 9 9 LYS HG3 H 1.398 0.020 2 68 9 9 LYS HD2 H 1.681 0.020 2 69 9 9 LYS HD3 H 1.681 0.020 2 70 9 9 LYS HE2 H 2.967 0.020 2 71 9 9 LYS HE3 H 2.967 0.020 2 72 9 9 LYS C C 177.204 0.300 1 73 9 9 LYS CA C 59.430 0.300 1 74 9 9 LYS CB C 32.170 0.300 1 75 9 9 LYS CG C 25.021 0.300 1 76 9 9 LYS CD C 29.003 0.300 1 77 9 9 LYS CE C 42.054 0.300 1 78 9 9 LYS N N 122.943 0.300 1 79 10 10 LYS H H 7.793 0.020 1 80 10 10 LYS HA H 3.979 0.020 1 81 10 10 LYS HB2 H 1.931 0.020 2 82 10 10 LYS HB3 H 1.931 0.020 2 83 10 10 LYS HG2 H 1.384 0.020 2 84 10 10 LYS HG3 H 1.384 0.020 2 85 10 10 LYS HD2 H 1.691 0.020 2 86 10 10 LYS HD3 H 1.633 0.020 2 87 10 10 LYS HE2 H 2.901 0.020 2 88 10 10 LYS HE3 H 2.856 0.020 2 89 10 10 LYS C C 179.665 0.300 1 90 10 10 LYS CA C 59.386 0.300 1 91 10 10 LYS CB C 32.432 0.300 1 92 10 10 LYS CG C 25.021 0.300 1 93 10 10 LYS CD C 29.461 0.300 1 94 10 10 LYS CE C 42.054 0.300 1 95 10 10 LYS N N 119.595 0.300 1 96 11 11 VAL H H 8.166 0.020 1 97 11 11 VAL HA H 3.880 0.020 1 98 11 11 VAL HB H 1.906 0.020 1 99 11 11 VAL HG1 H 0.734 0.020 2 100 11 11 VAL HG2 H 0.734 0.020 2 101 11 11 VAL C C 178.259 0.300 1 102 11 11 VAL CA C 65.597 0.300 1 103 11 11 VAL CB C 31.964 0.300 1 104 11 11 VAL N N 118.041 0.300 1 105 12 12 THR H H 8.293 0.020 1 106 12 12 THR HA H 3.902 0.020 1 107 12 12 THR HB H 4.267 0.020 1 108 12 12 THR HG2 H 1.252 0.020 1 109 12 12 THR C C 176.677 0.300 1 110 12 12 THR CA C 67.123 0.300 1 111 12 12 THR CB C 68.112 0.300 1 112 12 12 THR CG2 C 22.062 0.300 1 113 12 12 THR N N 114.990 0.300 1 114 13 13 ASP H H 8.351 0.020 1 115 13 13 ASP HA H 4.435 0.020 1 116 13 13 ASP HB2 H 2.918 0.020 2 117 13 13 ASP HB3 H 2.633 0.020 2 118 13 13 ASP C C 179.337 0.300 1 119 13 13 ASP CA C 57.745 0.300 1 120 13 13 ASP CB C 39.572 0.300 1 121 13 13 ASP N N 122.990 0.300 1 122 14 14 GLU H H 7.872 0.020 1 123 14 14 GLU HA H 4.058 0.020 1 124 14 14 GLU HB2 H 2.206 0.020 2 125 14 14 GLU HB3 H 2.107 0.020 2 126 14 14 GLU HG2 H 2.404 0.020 2 127 14 14 GLU HG3 H 2.144 0.020 2 128 14 14 GLU C C 179.559 0.300 1 129 14 14 GLU CA C 59.738 0.300 1 130 14 14 GLU CB C 29.083 0.300 1 131 14 14 GLU CG C 36.062 0.300 1 132 14 14 GLU N N 121.856 0.300 1 133 15 15 LEU H H 8.483 0.020 1 134 15 15 LEU HA H 4.021 0.020 1 135 15 15 LEU HB2 H 1.391 0.020 1 136 15 15 LEU HB3 H 2.088 0.020 1 137 15 15 LEU HG H 1.466 0.020 1 138 15 15 LEU HD1 H 0.869 0.020 2 139 15 15 LEU HD2 H 0.964 0.020 2 140 15 15 LEU C C 178.317 0.300 1 141 15 15 LEU CA C 58.159 0.300 1 142 15 15 LEU CB C 42.217 0.300 1 143 15 15 LEU CG C 27.012 0.300 1 144 15 15 LEU CD1 C 24.942 0.300 1 145 15 15 LEU CD2 C 23.562 0.300 1 146 15 15 LEU N N 119.623 0.300 1 147 16 16 LYS H H 8.379 0.020 1 148 16 16 LYS HA H 3.886 0.020 1 149 16 16 LYS HB2 H 1.997 0.020 2 150 16 16 LYS HB3 H 1.897 0.020 2 151 16 16 LYS HG2 H 1.707 0.020 2 152 16 16 LYS HG3 H 1.405 0.020 2 153 16 16 LYS HD2 H 1.688 0.020 2 154 16 16 LYS HD3 H 1.688 0.020 2 155 16 16 LYS HE2 H 2.941 0.020 2 156 16 16 LYS HE3 H 2.941 0.020 2 157 16 16 LYS C C 179.489 0.300 1 158 16 16 LYS CA C 60.105 0.300 1 159 16 16 LYS CB C 32.081 0.300 1 160 16 16 LYS CG C 26.026 0.300 1 161 16 16 LYS CD C 29.193 0.300 1 162 16 16 LYS CE C 41.980 0.300 1 163 16 16 LYS N N 117.822 0.300 1 164 17 17 GLU H H 7.710 0.020 1 165 17 17 GLU HA H 4.095 0.020 1 166 17 17 GLU HB2 H 2.148 0.020 2 167 17 17 GLU HB3 H 2.148 0.020 2 168 17 17 GLU HG2 H 2.377 0.020 2 169 17 17 GLU HG3 H 2.253 0.020 2 170 17 17 GLU C C 178.632 0.300 1 171 17 17 GLU CA C 59.386 0.300 1 172 17 17 GLU CB C 29.249 0.300 1 173 17 17 GLU CG C 36.041 0.300 1 174 17 17 GLU N N 120.797 0.300 1 175 18 18 LEU H H 7.957 0.020 1 176 18 18 LEU HA H 4.046 0.020 1 177 18 18 LEU HB2 H 2.213 0.020 1 178 18 18 LEU HB3 H 2.088 0.020 1 179 18 18 LEU HG H 1.410 0.020 1 180 18 18 LEU HD1 H 0.944 0.020 2 181 18 18 LEU HD2 H 0.840 0.020 2 182 18 18 LEU C C 179.430 0.300 1 183 18 18 LEU CA C 58.566 0.300 1 184 18 18 LEU CB C 42.042 0.300 1 185 18 18 LEU CG C 29.371 0.300 1 186 18 18 LEU CD1 C 25.980 0.300 2 187 18 18 LEU CD2 C 25.980 0.300 2 188 18 18 LEU N N 120.815 0.300 1 189 19 19 ILE H H 8.467 0.020 1 190 19 19 ILE HA H 3.490 0.020 1 191 19 19 ILE HB H 1.854 0.020 1 192 19 19 ILE HG2 H 0.858 0.020 1 193 19 19 ILE HG12 H 0.801 0.020 1 194 19 19 ILE HG13 H 1.860 0.020 1 195 19 19 ILE HD1 H 0.776 0.020 1 196 19 19 ILE C C 177.673 0.300 1 197 19 19 ILE CA C 65.245 0.300 1 198 19 19 ILE CB C 37.842 0.300 1 199 19 19 ILE CG1 C 30.572 0.300 1 200 19 19 ILE CG2 C 17.374 0.300 1 201 19 19 ILE CD1 C 13.767 0.300 1 202 19 19 ILE N N 119.518 0.300 1 203 20 20 GLN H H 7.773 0.020 1 204 20 20 GLN HA H 3.988 0.020 1 205 20 20 GLN HB2 H 2.221 0.020 2 206 20 20 GLN HB3 H 2.221 0.020 2 207 20 20 GLN HG2 H 2.403 0.020 2 208 20 20 GLN HG3 H 2.403 0.020 2 209 20 20 GLN HE21 H 7.684 0.020 2 210 20 20 GLN HE22 H 6.882 0.020 2 211 20 20 GLN C C 177.990 0.300 1 212 20 20 GLN CA C 58.800 0.300 1 213 20 20 GLN CB C 27.809 0.300 1 214 20 20 GLN CG C 33.469 0.300 1 215 20 20 GLN N N 119.992 0.300 1 216 20 20 GLN NE2 N 114.937 0.300 1 217 21 21 ASN H H 8.172 0.020 1 218 21 21 ASN HA H 4.485 0.020 1 219 21 21 ASN HB2 H 3.080 0.020 2 220 21 21 ASN HB3 H 2.909 0.020 2 221 21 21 ASN HD21 H 7.577 0.020 2 222 21 21 ASN HD22 H 6.949 0.020 2 223 21 21 ASN C C 177.723 0.300 1 224 21 21 ASN CA C 56.222 0.300 1 225 21 21 ASN CB C 38.571 0.300 1 226 21 21 ASN N N 117.797 0.300 1 227 21 21 ASN ND2 N 112.185 0.300 1 228 22 22 VAL H H 8.574 0.020 1 229 22 22 VAL HA H 3.673 0.020 1 230 22 22 VAL HB H 2.188 0.020 1 231 22 22 VAL HG1 H 0.943 0.020 2 232 22 22 VAL HG2 H 1.095 0.020 2 233 22 22 VAL C C 177.296 0.300 1 234 22 22 VAL CA C 66.643 0.300 1 235 22 22 VAL CB C 30.931 0.300 1 236 22 22 VAL CG1 C 23.104 0.300 1 237 22 22 VAL CG2 C 25.390 0.300 1 238 22 22 VAL N N 120.531 0.300 1 239 23 23 ASN H H 8.484 0.020 1 240 23 23 ASN HA H 4.295 0.020 1 241 23 23 ASN HB2 H 2.896 0.020 1 242 23 23 ASN HB3 H 2.665 0.020 1 243 23 23 ASN HD21 H 7.129 0.020 2 244 23 23 ASN HD22 H 6.757 0.020 2 245 23 23 ASN C C 178.669 0.300 1 246 23 23 ASN CA C 56.412 0.300 1 247 23 23 ASN CB C 37.916 0.300 1 248 23 23 ASN N N 119.585 0.300 1 249 23 23 ASN ND2 N 110.667 0.300 1 250 24 24 ASP H H 8.341 0.020 1 251 24 24 ASP HA H 4.436 0.020 1 252 24 24 ASP HB2 H 2.893 0.020 2 253 24 24 ASP HB3 H 2.676 0.020 2 254 24 24 ASP C C 178.854 0.300 1 255 24 24 ASP CA C 57.527 0.300 1 256 24 24 ASP CB C 39.815 0.300 1 257 24 24 ASP N N 121.739 0.300 1 258 25 25 ASP H H 8.087 0.020 1 259 25 25 ASP HA H 4.392 0.020 1 260 25 25 ASP HB2 H 2.414 0.020 1 261 25 25 ASP HB3 H 2.802 0.020 1 262 25 25 ASP C C 178.780 0.300 1 263 25 25 ASP CA C 57.511 0.300 1 264 25 25 ASP CB C 39.479 0.300 1 265 25 25 ASP N N 122.666 0.300 1 266 26 26 ILE H H 8.709 0.020 1 267 26 26 ILE HA H 3.546 0.020 1 268 26 26 ILE HB H 2.023 0.020 1 269 26 26 ILE HG2 H 0.750 0.020 1 270 26 26 ILE HG12 H 1.579 0.020 2 271 26 26 ILE HG13 H 1.024 0.020 2 272 26 26 ILE HD1 H 0.672 0.020 1 273 26 26 ILE C C 177.047 0.300 1 274 26 26 ILE CA C 62.784 0.300 1 275 26 26 ILE CB C 36.110 0.300 1 276 26 26 ILE CG1 C 29.074 0.300 1 277 26 26 ILE CG2 C 17.300 0.300 1 278 26 26 ILE CD1 C 12.377 0.300 1 279 26 26 ILE N N 122.326 0.300 1 280 27 27 LYS H H 7.315 0.020 1 281 27 27 LYS HA H 4.066 0.020 1 282 27 27 LYS HB2 H 1.941 0.020 1 283 27 27 LYS HB3 H 1.812 0.020 1 284 27 27 LYS HG2 H 1.627 0.020 2 285 27 27 LYS HG3 H 1.433 0.020 2 286 27 27 LYS HD2 H 1.573 0.020 2 287 27 27 LYS HD3 H 1.573 0.020 2 288 27 27 LYS HE2 H 2.972 0.020 2 289 27 27 LYS HE3 H 2.972 0.020 2 290 27 27 LYS C C 179.572 0.300 1 291 27 27 LYS CA C 59.152 0.300 1 292 27 27 LYS CB C 31.901 0.300 1 293 27 27 LYS CG C 25.105 0.300 1 294 27 27 LYS CD C 29.224 0.300 1 295 27 27 LYS CE C 42.162 0.300 1 296 27 27 LYS N N 118.066 0.300 1 297 28 28 GLU H H 7.028 0.020 1 298 28 28 GLU HA H 3.996 0.020 1 299 28 28 GLU HB2 H 1.295 0.020 2 300 28 28 GLU HB3 H 1.295 0.020 2 301 28 28 GLU HG2 H 2.090 0.020 2 302 28 28 GLU HG3 H 1.977 0.020 2 303 28 28 GLU C C 180.075 0.300 1 304 28 28 GLU CA C 57.679 0.300 1 305 28 28 GLU CB C 27.850 0.300 1 306 28 28 GLU CG C 34.691 0.300 1 307 28 28 GLU N N 115.851 0.300 1 308 29 29 VAL H H 7.606 0.020 1 309 29 29 VAL HA H 3.796 0.020 1 310 29 29 VAL HB H 1.608 0.020 1 311 29 29 VAL HG1 H 0.211 0.020 2 312 29 29 VAL HG2 H 0.266 0.020 2 313 29 29 VAL C C 177.262 0.300 1 314 29 29 VAL CA C 63.754 0.300 1 315 29 29 VAL CB C 30.891 0.300 1 316 29 29 VAL CG1 C 21.208 0.300 1 317 29 29 VAL CG2 C 22.325 0.300 1 318 29 29 VAL N N 119.685 0.300 1 319 30 30 GLU H H 7.906 0.020 1 320 30 30 GLU HA H 3.819 0.020 1 321 30 30 GLU HB2 H 2.057 0.020 2 322 30 30 GLU HB3 H 1.890 0.020 2 323 30 30 GLU HG2 H 2.493 0.020 2 324 30 30 GLU HG3 H 2.096 0.020 2 325 30 30 GLU C C 178.743 0.300 1 326 30 30 GLU CA C 59.301 0.300 1 327 30 30 GLU CB C 29.728 0.300 1 328 30 30 GLU CG C 37.817 0.300 1 329 30 30 GLU N N 118.004 0.300 1 330 31 31 LYS H H 6.923 0.020 1 331 31 31 LYS HA H 4.098 0.020 1 332 31 31 LYS HB2 H 1.872 0.020 2 333 31 31 LYS HB3 H 1.826 0.020 2 334 31 31 LYS HG2 H 1.553 0.020 2 335 31 31 LYS HG3 H 1.553 0.020 2 336 31 31 LYS HD2 H 1.683 0.020 2 337 31 31 LYS HD3 H 1.683 0.020 2 338 31 31 LYS HE2 H 2.868 0.020 2 339 31 31 LYS HE3 H 2.868 0.020 2 340 31 31 LYS C C 176.962 0.300 1 341 31 31 LYS CA C 57.799 0.300 1 342 31 31 LYS CB C 33.063 0.300 1 343 31 31 LYS CG C 24.947 0.300 1 344 31 31 LYS CD C 29.481 0.300 1 345 31 31 LYS CE C 42.014 0.300 1 346 31 31 LYS N N 115.367 0.300 1 347 32 32 ASN H H 7.400 0.020 1 348 32 32 ASN HA H 5.039 0.020 1 349 32 32 ASN HB2 H 2.941 0.020 2 350 32 32 ASN HB3 H 2.714 0.020 2 351 32 32 ASN HD21 H 7.921 0.020 2 352 32 32 ASN HD22 H 6.933 0.020 2 353 32 32 ASN C C 171.859 0.300 1 354 32 32 ASN CA C 50.952 0.300 1 355 32 32 ASN CB C 38.869 0.300 1 356 32 32 ASN N N 114.257 0.300 1 357 32 32 ASN ND2 N 112.826 0.300 1 358 33 33 PRO HA H 4.737 0.020 1 359 33 33 PRO HB2 H 2.016 0.020 1 360 33 33 PRO HB3 H 2.296 0.020 1 361 33 33 PRO HG2 H 2.020 0.020 2 362 33 33 PRO HG3 H 2.020 0.020 2 363 33 33 PRO HD2 H 3.764 0.020 2 364 33 33 PRO HD3 H 3.452 0.020 2 365 33 33 PRO C C 176.564 0.300 1 366 33 33 PRO CA C 65.236 0.300 1 367 33 33 PRO CB C 32.589 0.300 1 368 33 33 PRO CG C 26.812 0.300 1 369 33 33 PRO CD C 50.051 0.300 1 370 34 34 GLU H H 7.722 0.020 1 371 34 34 GLU HA H 4.503 0.020 1 372 34 34 GLU HB2 H 2.401 0.020 2 373 34 34 GLU HB3 H 1.923 0.020 2 374 34 34 GLU HG2 H 2.310 0.020 2 375 34 34 GLU HG3 H 2.264 0.020 2 376 34 34 GLU C C 176.164 0.300 1 377 34 34 GLU CA C 55.636 0.300 1 378 34 34 GLU CB C 28.844 0.300 1 379 34 34 GLU CG C 36.939 0.300 1 380 34 34 GLU N N 112.053 0.300 1 381 35 35 ASP H H 7.721 0.020 1 382 35 35 ASP HA H 4.702 0.020 1 383 35 35 ASP HB2 H 3.265 0.020 2 384 35 35 ASP HB3 H 2.688 0.020 2 385 35 35 ASP C C 176.275 0.300 1 386 35 35 ASP CA C 53.948 0.300 1 387 35 35 ASP CB C 40.028 0.300 1 388 35 35 ASP N N 119.261 0.300 1 389 36 36 MET H H 8.478 0.020 1 390 36 36 MET HA H 4.683 0.020 1 391 36 36 MET HB2 H 2.214 0.020 2 392 36 36 MET HB3 H 2.143 0.020 2 393 36 36 MET HG2 H 3.027 0.020 1 394 36 36 MET HG3 H 2.771 0.020 1 395 36 36 MET HE H 2.060 0.020 1 396 36 36 MET C C 179.263 0.300 1 397 36 36 MET CA C 56.339 0.300 1 398 36 36 MET CB C 30.544 0.300 1 399 36 36 MET CG C 32.521 0.300 1 400 36 36 MET CE C 17.471 0.300 1 401 36 36 MET N N 124.147 0.300 1 402 37 37 GLU H H 8.569 0.020 1 403 37 37 GLU HA H 4.159 0.020 1 404 37 37 GLU HB2 H 2.114 0.020 2 405 37 37 GLU HB3 H 1.905 0.020 2 406 37 37 GLU HG2 H 2.175 0.020 2 407 37 37 GLU HG3 H 2.042 0.020 2 408 37 37 GLU C C 180.450 0.300 1 409 37 37 GLU CA C 59.503 0.300 1 410 37 37 GLU CB C 28.635 0.300 1 411 37 37 GLU CG C 36.007 0.300 1 412 37 37 GLU N N 121.405 0.300 1 413 38 38 TYR H H 7.542 0.020 1 414 38 38 TYR HA H 4.032 0.020 1 415 38 38 TYR HB2 H 2.599 0.020 2 416 38 38 TYR HB3 H 2.520 0.020 2 417 38 38 TYR HD1 H 7.128 0.020 3 418 38 38 TYR HD2 H 7.128 0.020 3 419 38 38 TYR C C 178.706 0.300 1 420 38 38 TYR CA C 63.019 0.300 1 421 38 38 TYR CB C 38.653 0.300 1 422 38 38 TYR CD1 C 132.800 0.300 1 423 38 38 TYR N N 117.494 0.300 1 424 39 39 TRP H H 7.416 0.020 1 425 39 39 TRP HA H 4.708 0.020 1 426 39 39 TRP HB2 H 3.235 0.020 2 427 39 39 TRP HB3 H 3.235 0.020 2 428 39 39 TRP HD1 H 7.238 0.020 1 429 39 39 TRP HE1 H 10.670 0.020 1 430 39 39 TRP HZ2 H 7.109 0.020 1 431 39 39 TRP HH2 H 6.770 0.020 1 432 39 39 TRP C C 178.316 0.300 1 433 39 39 TRP CA C 61.027 0.300 1 434 39 39 TRP CB C 29.548 0.300 1 435 39 39 TRP CD1 C 128.585 0.300 1 436 39 39 TRP CZ2 C 114.827 0.300 1 437 39 39 TRP CH2 C 122.257 0.300 1 438 39 39 TRP N N 118.339 0.300 1 439 39 39 TRP NE1 N 130.574 0.300 1 440 40 40 ASN H H 8.361 0.020 1 441 40 40 ASN HA H 4.503 0.020 1 442 40 40 ASN HB2 H 2.917 0.020 2 443 40 40 ASN HB3 H 2.733 0.020 2 444 40 40 ASN HD21 H 7.359 0.020 2 445 40 40 ASN HD22 H 6.999 0.020 2 446 40 40 ASN C C 177.555 0.300 1 447 40 40 ASN CA C 57.159 0.300 1 448 40 40 ASN CB C 38.914 0.300 1 449 40 40 ASN N N 118.079 0.300 1 450 40 40 ASN ND2 N 113.536 0.300 1 451 41 41 LYS H H 7.661 0.020 1 452 41 41 LYS HA H 4.011 0.020 1 453 41 41 LYS HB2 H 2.061 0.020 2 454 41 41 LYS HB3 H 1.963 0.020 2 455 41 41 LYS HG2 H 1.543 0.020 2 456 41 41 LYS HG3 H 1.543 0.020 2 457 41 41 LYS C C 179.337 0.300 1 458 41 41 LYS CA C 60.323 0.300 1 459 41 41 LYS CB C 32.583 0.300 1 460 41 41 LYS CG C 25.153 0.300 1 461 41 41 LYS N N 120.815 0.300 1 462 42 42 ILE H H 8.471 0.020 1 463 42 42 ILE HA H 3.696 0.020 1 464 42 42 ILE HB H 2.214 0.020 1 465 42 42 ILE HG2 H 1.002 0.020 1 466 42 42 ILE HG12 H 1.950 0.020 2 467 42 42 ILE HG13 H 0.978 0.020 2 468 42 42 ILE HD1 H 0.305 0.020 1 469 42 42 ILE C C 177.036 0.300 1 470 42 42 ILE CA C 66.183 0.300 1 471 42 42 ILE CB C 38.299 0.300 1 472 42 42 ILE CG1 C 30.878 0.300 1 473 42 42 ILE CG2 C 16.057 0.300 1 474 42 42 ILE CD1 C 13.681 0.300 1 475 42 42 ILE N N 119.928 0.300 1 476 43 43 TYR H H 8.813 0.020 1 477 43 43 TYR HA H 3.757 0.020 1 478 43 43 TYR HB2 H 3.402 0.020 2 479 43 43 TYR HB3 H 3.229 0.020 2 480 43 43 TYR HD1 H 6.951 0.020 3 481 43 43 TYR HD2 H 6.951 0.020 3 482 43 43 TYR HE1 H 6.840 0.020 3 483 43 43 TYR HE2 H 6.840 0.020 3 484 43 43 TYR C C 176.758 0.300 1 485 43 43 TYR CA C 63.181 0.300 1 486 43 43 TYR CB C 38.517 0.300 1 487 43 43 TYR CD1 C 132.353 0.300 1 488 43 43 TYR CE1 C 118.310 0.300 1 489 43 43 TYR N N 119.814 0.300 1 490 44 44 ARG H H 8.004 0.020 1 491 44 44 ARG HA H 4.093 0.020 1 492 44 44 ARG HB2 H 2.041 0.020 2 493 44 44 ARG HB3 H 2.041 0.020 2 494 44 44 ARG HG2 H 1.985 0.020 2 495 44 44 ARG HG3 H 1.792 0.020 2 496 44 44 ARG HD2 H 3.283 0.020 2 497 44 44 ARG HD3 H 3.235 0.020 2 498 44 44 ARG C C 179.764 0.300 1 499 44 44 ARG CA C 59.503 0.300 1 500 44 44 ARG CB C 29.962 0.300 1 501 44 44 ARG CG C 27.749 0.300 1 502 44 44 ARG CD C 43.454 0.300 1 503 44 44 ARG N N 116.221 0.300 1 504 45 45 LEU H H 8.176 0.020 1 505 45 45 LEU HA H 4.138 0.020 1 506 45 45 LEU HB2 H 2.053 0.020 2 507 45 45 LEU HB3 H 1.299 0.020 2 508 45 45 LEU HG H 1.897 0.020 1 509 45 45 LEU HD1 H 0.905 0.020 2 510 45 45 LEU HD2 H 0.972 0.020 2 511 45 45 LEU C C 179.374 0.300 1 512 45 45 LEU CA C 58.448 0.300 1 513 45 45 LEU CB C 42.631 0.300 1 514 45 45 LEU CG C 27.385 0.300 1 515 45 45 LEU CD1 C 26.037 0.300 1 516 45 45 LEU CD2 C 23.688 0.300 1 517 45 45 LEU N N 121.211 0.300 1 518 46 46 VAL H H 8.717 0.020 1 519 46 46 VAL HA H 3.634 0.020 1 520 46 46 VAL HB H 2.070 0.020 1 521 46 46 VAL HG1 H 0.944 0.020 2 522 46 46 VAL HG2 H 1.008 0.020 2 523 46 46 VAL C C 177.407 0.300 1 524 46 46 VAL CA C 66.741 0.300 1 525 46 46 VAL CB C 30.915 0.300 1 526 46 46 VAL CG1 C 23.104 0.300 1 527 46 46 VAL CG2 C 23.473 0.300 1 528 46 46 VAL N N 119.274 0.300 1 529 47 47 HIS H H 8.738 0.020 1 530 47 47 HIS HA H 4.265 0.020 1 531 47 47 HIS HB2 H 3.294 0.020 2 532 47 47 HIS HB3 H 2.803 0.020 2 533 47 47 HIS HD2 H 6.978 0.020 1 534 47 47 HIS C C 177.741 0.300 1 535 47 47 HIS CA C 60.089 0.300 1 536 47 47 HIS CB C 29.899 0.300 1 537 47 47 HIS CD2 C 119.870 0.300 1 538 47 47 HIS N N 121.429 0.300 1 539 48 48 THR H H 8.188 0.020 1 540 48 48 THR HA H 3.913 0.020 1 541 48 48 THR HB H 4.417 0.020 1 542 48 48 THR HG2 H 1.249 0.020 1 543 48 48 THR C C 176.501 0.300 1 544 48 48 THR CA C 67.003 0.300 1 545 48 48 THR CB C 68.644 0.300 1 546 48 48 THR CG2 C 21.777 0.300 1 547 48 48 THR N N 117.163 0.300 1 548 49 49 MET H H 8.354 0.020 1 549 49 49 MET HA H 3.708 0.020 1 550 49 49 MET HB2 H 2.442 0.020 2 551 49 49 MET HB3 H 1.918 0.020 2 552 49 49 MET HG2 H 2.858 0.020 2 553 49 49 MET HG3 H 2.224 0.020 2 554 49 49 MET HE H 1.841 0.020 1 555 49 49 MET C C 178.094 0.300 1 556 49 49 MET CA C 60.206 0.300 1 557 49 49 MET CB C 34.821 0.300 1 558 49 49 MET CG C 33.427 0.300 1 559 49 49 MET CE C 17.191 0.300 1 560 49 49 MET N N 118.989 0.300 1 561 50 50 LYS H H 9.019 0.020 1 562 50 50 LYS HA H 3.688 0.020 1 563 50 50 LYS HB2 H 2.133 0.020 2 564 50 50 LYS HB3 H 1.684 0.020 2 565 50 50 LYS HG2 H 1.384 0.020 2 566 50 50 LYS HG3 H 1.305 0.020 2 567 50 50 LYS HD2 H 1.650 0.020 2 568 50 50 LYS HD3 H 1.650 0.020 2 569 50 50 LYS HE2 H 2.984 0.020 2 570 50 50 LYS HE3 H 2.984 0.020 2 571 50 50 LYS C C 177.463 0.300 1 572 50 50 LYS CA C 60.441 0.300 1 573 50 50 LYS CB C 31.711 0.300 1 574 50 50 LYS CG C 25.021 0.300 1 575 50 50 LYS CD C 29.445 0.300 1 576 50 50 LYS CE C 42.088 0.300 1 577 50 50 LYS N N 123.588 0.300 1 578 51 51 GLU H H 7.990 0.020 1 579 51 51 GLU HA H 4.016 0.020 1 580 51 51 GLU HB2 H 2.114 0.020 2 581 51 51 GLU HB3 H 2.073 0.020 2 582 51 51 GLU HG2 H 2.248 0.020 2 583 51 51 GLU HG3 H 2.058 0.020 2 584 51 51 GLU C C 179.893 0.300 1 585 51 51 GLU CA C 59.678 0.300 1 586 51 51 GLU CB C 29.385 0.300 1 587 51 51 GLU CG C 36.343 0.300 1 588 51 51 GLU N N 119.262 0.300 1 589 52 52 ILE H H 8.074 0.020 1 590 52 52 ILE HA H 3.684 0.020 1 591 52 52 ILE HB H 1.727 0.020 1 592 52 52 ILE HG2 H 0.787 0.020 1 593 52 52 ILE HG12 H 1.850 0.020 2 594 52 52 ILE HG13 H 0.953 0.020 2 595 52 52 ILE HD1 H 0.702 0.020 1 596 52 52 ILE C C 179.003 0.300 1 597 52 52 ILE CA C 65.714 0.300 1 598 52 52 ILE CB C 38.806 0.300 1 599 52 52 ILE CG1 C 28.508 0.300 1 600 52 52 ILE CG2 C 17.721 0.300 1 601 52 52 ILE CD1 C 14.109 0.300 1 602 52 52 ILE N N 119.582 0.300 1 603 53 53 THR H H 8.471 0.020 1 604 53 53 THR HA H 3.766 0.020 1 605 53 53 THR HB H 4.339 0.020 1 606 53 53 THR HG2 H 1.345 0.020 1 607 53 53 THR C C 177.351 0.300 1 608 53 53 THR CA C 66.534 0.300 1 609 53 53 THR CB C 68.644 0.300 1 610 53 53 THR CG2 C 24.084 0.300 1 611 53 53 THR N N 110.050 0.300 1 612 54 54 GLU H H 8.465 0.020 1 613 54 54 GLU HA H 3.987 0.020 1 614 54 54 GLU HB2 H 2.139 0.020 2 615 54 54 GLU HB3 H 1.987 0.020 2 616 54 54 GLU HG2 H 2.372 0.020 2 617 54 54 GLU HG3 H 2.172 0.020 2 618 54 54 GLU C C 180.617 0.300 1 619 54 54 GLU CA C 59.738 0.300 1 620 54 54 GLU CB C 29.268 0.300 1 621 54 54 GLU CG C 36.966 0.300 1 622 54 54 GLU N N 122.358 0.300 1 623 55 55 THR H H 8.012 0.020 1 624 55 55 THR HA H 3.962 0.020 1 625 55 55 THR HB H 4.351 0.020 1 626 55 55 THR HG2 H 1.248 0.020 1 627 55 55 THR C C 176.053 0.300 1 628 55 55 THR CA C 66.300 0.300 1 629 55 55 THR CB C 68.644 0.300 1 630 55 55 THR CG2 C 21.629 0.300 1 631 55 55 THR N N 117.720 0.300 1 632 56 56 MET H H 7.649 0.020 1 633 56 56 MET HA H 4.282 0.020 1 634 56 56 MET HB2 H 1.356 0.020 2 635 56 56 MET HB3 H 1.356 0.020 2 636 56 56 MET HG2 H 2.210 0.020 2 637 56 56 MET HG3 H 2.352 0.020 2 638 56 56 MET HE H 1.769 0.020 1 639 56 56 MET C C 175.888 0.300 1 640 56 56 MET CA C 55.284 0.300 1 641 56 56 MET CB C 32.135 0.300 1 642 56 56 MET CG C 32.135 0.300 1 643 56 56 MET CE C 17.178 0.300 1 644 56 56 MET N N 116.847 0.300 1 645 57 57 GLY H H 7.543 0.020 1 646 57 57 GLY HA2 H 4.187 0.020 2 647 57 57 GLY HA3 H 3.842 0.020 2 648 57 57 GLY C C 175.915 0.300 1 649 57 57 GLY CA C 45.285 0.300 1 650 57 57 GLY N N 105.724 0.300 1 651 58 58 PHE H H 8.176 0.020 1 652 58 58 PHE HA H 5.348 0.020 1 653 58 58 PHE HB2 H 3.301 0.020 2 654 58 58 PHE HB3 H 3.075 0.020 2 655 58 58 PHE HD1 H 6.974 0.020 3 656 58 58 PHE HD2 H 6.974 0.020 3 657 58 58 PHE HE1 H 7.206 0.020 3 658 58 58 PHE HE2 H 7.206 0.020 3 659 58 58 PHE C C 176.702 0.300 1 660 58 58 PHE CA C 52.165 0.300 1 661 58 58 PHE CB C 35.192 0.300 1 662 58 58 PHE CD1 C 129.969 0.300 1 663 58 58 PHE CE1 C 131.496 0.300 1 664 58 58 PHE N N 122.363 0.300 1 665 59 59 SER H H 7.983 0.020 1 666 59 59 SER HA H 4.081 0.020 1 667 59 59 SER HB2 H 3.963 0.020 2 668 59 59 SER HB3 H 3.922 0.020 2 669 59 59 SER CA C 61.964 0.300 1 670 59 59 SER CB C 62.803 0.300 1 671 59 59 SER N N 117.743 0.300 1 672 60 60 SER HA H 4.245 0.020 1 673 60 60 SER HB2 H 4.004 0.020 2 674 60 60 SER HB3 H 3.963 0.020 2 675 60 60 SER C C 177.028 0.300 1 676 60 60 SER CA C 61.753 0.300 1 677 60 60 SER CB C 61.753 0.300 1 678 61 61 VAL H H 7.331 0.020 1 679 61 61 VAL HA H 3.689 0.020 1 680 61 61 VAL HB H 2.163 0.020 1 681 61 61 VAL HG1 H 1.069 0.020 2 682 61 61 VAL HG2 H 0.944 0.020 2 683 61 61 VAL C C 177.500 0.300 1 684 61 61 VAL CA C 65.714 0.300 1 685 61 61 VAL CB C 31.705 0.300 1 686 61 61 VAL CG1 C 23.334 0.300 1 687 61 61 VAL CG2 C 22.619 0.300 1 688 61 61 VAL N N 122.050 0.300 1 689 62 62 ALA H H 8.238 0.020 1 690 62 62 ALA HA H 4.021 0.020 1 691 62 62 ALA HB H 1.491 0.020 1 692 62 62 ALA C C 179.467 0.300 1 693 62 62 ALA CA C 56.096 0.300 1 694 62 62 ALA CB C 18.180 0.300 1 695 62 62 ALA N N 122.716 0.300 1 696 63 63 LYS H H 7.806 0.020 1 697 63 63 LYS HA H 4.120 0.020 1 698 63 63 LYS HB2 H 1.947 0.020 2 699 63 63 LYS HB3 H 1.947 0.020 2 700 63 63 LYS HG2 H 1.689 0.020 2 701 63 63 LYS HG3 H 1.470 0.020 2 702 63 63 LYS HD2 H 1.684 0.020 2 703 63 63 LYS HD3 H 1.684 0.020 2 704 63 63 LYS HE2 H 2.973 0.020 2 705 63 63 LYS HE3 H 2.973 0.020 2 706 63 63 LYS C C 179.467 0.300 1 707 63 63 LYS CA C 59.620 0.300 1 708 63 63 LYS CB C 32.315 0.300 1 709 63 63 LYS CG C 25.095 0.300 1 710 63 63 LYS CD C 29.150 0.300 1 711 63 63 LYS CE C 42.054 0.300 1 712 63 63 LYS N N 116.207 0.300 1 713 64 64 VAL H H 7.334 0.020 1 714 64 64 VAL HA H 3.813 0.020 1 715 64 64 VAL HB H 2.146 0.020 1 716 64 64 VAL HG1 H 0.990 0.020 2 717 64 64 VAL HG2 H 0.986 0.020 2 718 64 64 VAL C C 179.801 0.300 1 719 64 64 VAL CA C 66.300 0.300 1 720 64 64 VAL CB C 31.846 0.300 1 721 64 64 VAL CG1 C 22.894 0.300 2 722 64 64 VAL CG2 C 22.922 0.300 2 723 64 64 VAL N N 119.903 0.300 1 724 65 65 LEU H H 8.232 0.020 1 725 65 65 LEU HA H 3.913 0.020 1 726 65 65 LEU HB2 H 2.047 0.020 2 727 65 65 LEU HB3 H 1.242 0.020 2 728 65 65 LEU HG H 0.822 0.020 1 729 65 65 LEU HD1 H 1.072 0.020 2 730 65 65 LEU HD2 H 0.969 0.020 2 731 65 65 LEU C C 178.446 0.300 1 732 65 65 LEU CA C 58.259 0.300 1 733 65 65 LEU CB C 40.681 0.300 1 734 65 65 LEU CG C 26.882 0.300 1 735 65 65 LEU CD1 C 23.841 0.300 2 736 65 65 LEU CD2 C 23.399 0.300 2 737 65 65 LEU N N 120.633 0.300 1 738 66 66 HIS H H 8.711 0.020 1 739 66 66 HIS HA H 4.319 0.020 1 740 66 66 HIS HB2 H 3.473 0.020 2 741 66 66 HIS HB3 H 3.119 0.020 2 742 66 66 HIS HD2 H 7.020 0.020 1 743 66 66 HIS C C 177.611 0.300 1 744 66 66 HIS CA C 59.620 0.300 1 745 66 66 HIS CB C 30.890 0.300 1 746 66 66 HIS CD2 C 118.705 0.300 1 747 66 66 HIS N N 120.041 0.300 1 748 67 67 THR H H 7.944 0.020 1 749 67 67 THR HA H 4.070 0.020 1 750 67 67 THR HB H 4.469 0.020 1 751 67 67 THR HG2 H 1.382 0.020 1 752 67 67 THR C C 177.497 0.300 1 753 67 67 THR CA C 66.300 0.300 1 754 67 67 THR CB C 68.644 0.300 1 755 67 67 THR CG2 C 22.072 0.300 1 756 67 67 THR N N 113.383 0.300 1 757 68 68 ILE H H 7.916 0.020 1 758 68 68 ILE HA H 3.606 0.020 1 759 68 68 ILE HB H 2.163 0.020 1 760 68 68 ILE HG2 H 0.939 0.020 1 761 68 68 ILE HG12 H 2.065 0.020 2 762 68 68 ILE HG13 H 1.895 0.020 2 763 68 68 ILE HD1 H 0.834 0.020 1 764 68 68 ILE C C 177.203 0.300 1 765 68 68 ILE CA C 66.417 0.300 1 766 68 68 ILE CB C 37.651 0.300 1 767 68 68 ILE CG1 C 29.814 0.300 1 768 68 68 ILE CG2 C 17.985 0.300 1 769 68 68 ILE CD1 C 13.887 0.300 1 770 68 68 ILE N N 122.196 0.300 1 771 69 69 MET H H 8.401 0.020 1 772 69 69 MET HA H 3.689 0.020 1 773 69 69 MET HB2 H 2.183 0.020 1 774 69 69 MET HB3 H 2.304 0.020 1 775 69 69 MET HG2 H 2.034 0.020 1 776 69 69 MET HG3 H 2.372 0.020 1 777 69 69 MET HE H 1.809 0.020 1 778 69 69 MET C C 177.314 0.300 1 779 69 69 MET CA C 60.441 0.300 1 780 69 69 MET CB C 33.116 0.300 1 781 69 69 MET CG C 31.952 0.300 1 782 69 69 MET CE C 16.192 0.300 1 783 69 69 MET N N 119.236 0.300 1 784 70 70 ASN H H 8.216 0.020 1 785 70 70 ASN HA H 4.502 0.020 1 786 70 70 ASN HB2 H 2.760 0.020 2 787 70 70 ASN HB3 H 2.760 0.020 2 788 70 70 ASN HD21 H 7.519 0.020 2 789 70 70 ASN HD22 H 6.419 0.020 2 790 70 70 ASN C C 177.463 0.300 1 791 70 70 ASN CA C 56.222 0.300 1 792 70 70 ASN CB C 38.253 0.300 1 793 70 70 ASN N N 116.217 0.300 1 794 70 70 ASN ND2 N 110.665 0.300 1 795 71 71 LEU H H 7.623 0.020 1 796 71 71 LEU HA H 4.046 0.020 1 797 71 71 LEU HB2 H 1.532 0.020 1 798 71 71 LEU HB3 H 1.881 0.020 1 799 71 71 LEU HG H 1.721 0.020 1 800 71 71 LEU HD2 H 0.819 0.020 2 801 71 71 LEU C C 178.205 0.300 1 802 71 71 LEU CA C 57.980 0.300 1 803 71 71 LEU CB C 42.276 0.300 1 804 71 71 LEU CG C 26.500 0.300 1 805 71 71 LEU CD2 C 24.173 0.300 1 806 71 71 LEU N N 120.531 0.300 1 807 72 72 VAL H H 8.534 0.020 1 808 72 72 VAL HA H 3.623 0.020 1 809 72 72 VAL HB H 2.314 0.020 1 810 72 72 VAL HG1 H 1.339 0.020 2 811 72 72 VAL HG2 H 1.215 0.020 2 812 72 72 VAL C C 177.889 0.300 1 813 72 72 VAL CA C 66.300 0.300 1 814 72 72 VAL CB C 31.733 0.300 1 815 72 72 VAL CG1 C 23.457 0.300 1 816 72 72 VAL CG2 C 22.735 0.300 1 817 72 72 VAL N N 118.362 0.300 1 818 73 73 ASP H H 8.889 0.020 1 819 73 73 ASP HA H 4.228 0.020 1 820 73 73 ASP HB2 H 2.934 0.020 2 821 73 73 ASP HB3 H 2.743 0.020 2 822 73 73 ASP C C 178.520 0.300 1 823 73 73 ASP CA C 57.980 0.300 1 824 73 73 ASP CB C 41.761 0.300 1 825 73 73 ASP N N 120.519 0.300 1 826 74 74 LYS H H 7.492 0.020 1 827 74 74 LYS HA H 4.012 0.020 1 828 74 74 LYS HB2 H 2.065 0.020 2 829 74 74 LYS HB3 H 1.557 0.020 2 830 74 74 LYS HG2 H 1.617 0.020 2 831 74 74 LYS HG3 H 1.617 0.020 2 832 74 74 LYS HD2 H 1.698 0.020 2 833 74 74 LYS HD3 H 1.698 0.020 2 834 74 74 LYS HE2 H 2.932 0.020 2 835 74 74 LYS HE3 H 2.932 0.020 2 836 74 74 LYS C C 179.430 0.300 1 837 74 74 LYS CA C 59.546 0.300 1 838 74 74 LYS CB C 32.558 0.300 1 839 74 74 LYS CG C 25.537 0.300 1 840 74 74 LYS CD C 29.202 0.300 1 841 74 74 LYS CE C 41.912 0.300 1 842 74 74 LYS N N 116.878 0.300 1 843 75 75 MET H H 7.677 0.020 1 844 75 75 MET HA H 3.834 0.020 1 845 75 75 MET HB2 H 2.336 0.020 2 846 75 75 MET HB3 H 1.885 0.020 2 847 75 75 MET HG2 H 2.301 0.020 2 848 75 75 MET HG3 H 1.745 0.020 2 849 75 75 MET HE H 1.140 0.020 1 850 75 75 MET C C 179.448 0.300 1 851 75 75 MET CA C 59.142 0.300 1 852 75 75 MET CB C 32.283 0.300 1 853 75 75 MET CG C 32.098 0.300 1 854 75 75 MET CE C 16.836 0.300 1 855 75 75 MET N N 119.582 0.300 1 856 76 76 LEU H H 8.546 0.020 1 857 76 76 LEU HA H 4.021 0.020 1 858 76 76 LEU HB2 H 1.863 0.020 2 859 76 76 LEU HB3 H 1.300 0.020 2 860 76 76 LEU HG H 1.923 0.020 1 861 76 76 LEU HD1 H 0.816 0.020 2 862 76 76 LEU HD2 H 0.816 0.020 2 863 76 76 LEU C C 178.610 0.300 1 864 76 76 LEU CA C 57.394 0.300 1 865 76 76 LEU CB C 41.802 0.300 1 866 76 76 LEU CG C 26.904 0.300 1 867 76 76 LEU CD1 C 23.399 0.300 2 868 76 76 LEU N N 119.905 0.300 1 869 77 77 ASN H H 7.691 0.020 1 870 77 77 ASN HA H 4.800 0.020 1 871 77 77 ASN HB2 H 2.909 0.020 2 872 77 77 ASN HB3 H 2.619 0.020 2 873 77 77 ASN HD21 H 7.506 0.020 2 874 77 77 ASN HD22 H 6.671 0.020 2 875 77 77 ASN C C 174.391 0.300 1 876 77 77 ASN CA C 53.175 0.300 1 877 77 77 ASN CB C 39.103 0.300 1 878 77 77 ASN N N 114.977 0.300 1 879 77 77 ASN ND2 N 115.063 0.300 1 880 78 78 SER H H 7.793 0.020 1 881 78 78 SER HA H 4.344 0.020 1 882 78 78 SER HB2 H 4.054 0.020 2 883 78 78 SER HB3 H 4.054 0.020 2 884 78 78 SER C C 174.157 0.300 1 885 78 78 SER CA C 59.269 0.300 1 886 78 78 SER CB C 61.455 0.300 1 887 78 78 SER N N 111.535 0.300 1 888 79 79 GLU H H 8.505 0.020 1 889 79 79 GLU HA H 4.187 0.020 1 890 79 79 GLU HB2 H 2.080 0.020 2 891 79 79 GLU HB3 H 1.839 0.020 2 892 79 79 GLU HG2 H 2.203 0.020 2 893 79 79 GLU HG3 H 2.165 0.020 2 894 79 79 GLU C C 176.201 0.300 1 895 79 79 GLU CA C 57.033 0.300 1 896 79 79 GLU CB C 30.729 0.300 1 897 79 79 GLU CG C 36.966 0.300 1 898 79 79 GLU N N 117.835 0.300 1 899 80 80 ILE H H 7.139 0.020 1 900 80 80 ILE HA H 4.352 0.020 1 901 80 80 ILE HB H 1.615 0.020 1 902 80 80 ILE HG2 H 0.673 0.020 1 903 80 80 ILE HG12 H 1.242 0.020 2 904 80 80 ILE HG13 H 0.870 0.020 2 905 80 80 ILE HD1 H 0.762 0.020 1 906 80 80 ILE C C 173.696 0.300 1 907 80 80 ILE CA C 59.016 0.300 1 908 80 80 ILE CB C 41.032 0.300 1 909 80 80 ILE CG1 C 26.085 0.300 1 910 80 80 ILE CG2 C 17.229 0.300 1 911 80 80 ILE CD1 C 13.887 0.300 1 912 80 80 ILE N N 114.369 0.300 1 913 81 81 LYS H H 8.192 0.020 1 914 81 81 LYS HA H 4.211 0.020 1 915 81 81 LYS HB2 H 1.673 0.020 2 916 81 81 LYS HB3 H 1.673 0.020 2 917 81 81 LYS HG2 H 1.420 0.020 2 918 81 81 LYS HG3 H 1.331 0.020 2 919 81 81 LYS HD2 H 1.630 0.020 2 920 81 81 LYS HD3 H 1.630 0.020 2 921 81 81 LYS HE2 H 2.971 0.020 2 922 81 81 LYS HE3 H 2.971 0.020 2 923 81 81 LYS C C 175.997 0.300 1 924 81 81 LYS CA C 55.392 0.300 1 925 81 81 LYS CB C 32.649 0.300 1 926 81 81 LYS CG C 24.652 0.300 1 927 81 81 LYS CD C 28.855 0.300 1 928 81 81 LYS CE C 42.214 0.300 1 929 81 81 LYS N N 124.675 0.300 1 930 82 82 ILE H H 8.775 0.020 1 931 82 82 ILE HA H 3.743 0.020 1 932 82 82 ILE HB H 1.779 0.020 1 933 82 82 ILE HG2 H 0.962 0.020 1 934 82 82 ILE HG12 H 1.647 0.020 2 935 82 82 ILE HG13 H 0.725 0.020 2 936 82 82 ILE HD1 H 0.736 0.020 1 937 82 82 ILE C C 175.570 0.300 1 938 82 82 ILE CA C 63.253 0.300 1 939 82 82 ILE CB C 37.165 0.300 1 940 82 82 ILE CG1 C 27.749 0.300 1 941 82 82 ILE CG2 C 18.196 0.300 1 942 82 82 ILE CD1 C 13.734 0.300 1 943 82 82 ILE N N 124.676 0.300 1 944 83 83 THR H H 6.852 0.020 1 945 83 83 THR HA H 4.749 0.020 1 946 83 83 THR HB H 4.628 0.020 1 947 83 83 THR HG2 H 1.170 0.020 1 948 83 83 THR CA C 59.269 0.300 1 949 83 83 THR CB C 72.277 0.300 1 950 83 83 THR CG2 C 21.663 0.300 1 951 83 83 THR N N 116.218 0.300 1 952 85 85 ASP HA H 4.435 0.020 1 953 85 85 ASP HB2 H 2.611 0.020 2 954 85 85 ASP HB3 H 2.611 0.020 2 955 85 85 ASP C C 178.141 0.300 1 956 85 85 ASP CA C 56.887 0.300 1 957 85 85 ASP CB C 40.686 0.300 1 958 86 86 LEU H H 7.615 0.020 1 959 86 86 LEU HA H 4.135 0.020 1 960 86 86 LEU HB2 H 1.815 0.020 2 961 86 86 LEU HB3 H 1.726 0.020 2 962 86 86 LEU HG H 1.647 0.020 1 963 86 86 LEU HD1 H 0.950 0.020 2 964 86 86 LEU HD2 H 0.813 0.020 2 965 86 86 LEU C C 178.711 0.300 1 966 86 86 LEU CA C 57.556 0.300 1 967 86 86 LEU CB C 41.798 0.300 1 968 86 86 LEU CG C 27.096 0.300 1 969 86 86 LEU CD1 C 25.352 0.300 2 970 86 86 LEU CD2 C 25.352 0.300 2 971 86 86 LEU N N 121.469 0.300 1 972 87 87 ILE H H 7.795 0.020 1 973 87 87 ILE HA H 3.567 0.020 1 974 87 87 ILE HB H 2.096 0.020 1 975 87 87 ILE HG2 H 0.950 0.020 1 976 87 87 ILE HG12 H 2.036 0.020 2 977 87 87 ILE HG13 H 2.036 0.020 2 978 87 87 ILE HD1 H 0.979 0.020 1 979 87 87 ILE C C 177.853 0.300 1 980 87 87 ILE CA C 66.652 0.300 1 981 87 87 ILE CB C 37.399 0.300 1 982 87 87 ILE CG1 C 29.814 0.300 1 983 87 87 ILE CG2 C 17.743 0.300 1 984 87 87 ILE CD1 C 13.757 0.300 1 985 87 87 ILE N N 118.953 0.300 1 986 88 88 ASP H H 8.182 0.020 1 987 88 88 ASP HA H 4.377 0.020 1 988 88 88 ASP HB2 H 2.818 0.020 2 989 88 88 ASP HB3 H 2.702 0.020 2 990 88 88 ASP C C 178.297 0.300 1 991 88 88 ASP CA C 57.862 0.300 1 992 88 88 ASP CB C 40.915 0.300 1 993 88 88 ASP N N 118.991 0.300 1 994 89 89 LYS H H 7.855 0.020 1 995 89 89 LYS HA H 4.012 0.020 1 996 89 89 LYS HB2 H 2.088 0.020 2 997 89 89 LYS HB3 H 1.889 0.020 2 998 89 89 LYS HG2 H 1.372 0.020 2 999 89 89 LYS HG3 H 1.372 0.020 2 1000 89 89 LYS HD2 H 1.563 0.020 2 1001 89 89 LYS HD3 H 1.563 0.020 2 1002 89 89 LYS HE2 H 2.895 0.020 2 1003 89 89 LYS HE3 H 2.895 0.020 2 1004 89 89 LYS C C 179.374 0.300 1 1005 89 89 LYS CA C 59.972 0.300 1 1006 89 89 LYS CB C 32.432 0.300 1 1007 89 89 LYS CG C 25.464 0.300 1 1008 89 89 LYS CD C 29.445 0.300 1 1009 89 89 LYS CE C 42.054 0.300 1 1010 89 89 LYS N N 119.570 0.300 1 1011 90 90 VAL H H 8.046 0.020 1 1012 90 90 VAL HA H 3.390 0.020 1 1013 90 90 VAL HB H 2.486 0.020 1 1014 90 90 VAL HG1 H 0.961 0.020 2 1015 90 90 VAL HG2 H 1.110 0.020 2 1016 90 90 VAL C C 177.555 0.300 1 1017 90 90 VAL CA C 67.941 0.300 1 1018 90 90 VAL CB C 31.495 0.300 1 1019 90 90 VAL CG1 C 21.187 0.300 1 1020 90 90 VAL CG2 C 23.325 0.300 1 1021 90 90 VAL N N 119.608 0.300 1 1022 91 91 LYS H H 8.567 0.020 1 1023 91 91 LYS HA H 3.838 0.020 1 1024 91 91 LYS HB2 H 1.952 0.020 1 1025 91 91 LYS HB3 H 1.980 0.020 1 1026 91 91 LYS HG2 H 1.732 0.020 2 1027 91 91 LYS HG3 H 1.732 0.020 2 1028 91 91 LYS HD2 H 1.563 0.020 2 1029 91 91 LYS HD3 H 1.563 0.020 2 1030 91 91 LYS HE2 H 2.924 0.020 2 1031 91 91 LYS HE3 H 2.924 0.020 2 1032 91 91 LYS C C 179.255 0.300 1 1033 91 91 LYS CA C 60.600 0.300 1 1034 91 91 LYS CB C 32.315 0.300 1 1035 91 91 LYS CG C 25.712 0.300 1 1036 91 91 LYS CD C 29.477 0.300 1 1037 91 91 LYS CE C 42.048 0.300 1 1038 91 91 LYS N N 119.055 0.300 1 1039 92 92 LYS H H 8.459 0.020 1 1040 92 92 LYS HA H 4.104 0.020 1 1041 92 92 LYS HB2 H 1.972 0.020 2 1042 92 92 LYS HB3 H 1.906 0.020 2 1043 92 92 LYS HG2 H 1.492 0.020 1 1044 92 92 LYS HG3 H 1.610 0.020 1 1045 92 92 LYS HD2 H 1.690 0.020 2 1046 92 92 LYS HD3 H 1.690 0.020 2 1047 92 92 LYS HE2 H 2.951 0.020 2 1048 92 92 LYS HE3 H 2.951 0.020 2 1049 92 92 LYS C C 180.469 0.300 1 1050 92 92 LYS CA C 59.386 0.300 1 1051 92 92 LYS CB C 32.180 0.300 1 1052 92 92 LYS CG C 25.634 0.300 1 1053 92 92 LYS CD C 29.111 0.300 1 1054 92 92 LYS CE C 42.054 0.300 1 1055 92 92 LYS N N 119.273 0.300 1 1056 93 93 LYS H H 7.944 0.020 1 1057 93 93 LYS HA H 4.178 0.020 1 1058 93 93 LYS HB2 H 1.978 0.020 2 1059 93 93 LYS HB3 H 1.572 0.020 2 1060 93 93 LYS HG2 H 1.371 0.020 2 1061 93 93 LYS HG3 H 1.371 0.020 2 1062 93 93 LYS HD2 H 1.612 0.020 2 1063 93 93 LYS HD3 H 1.612 0.020 2 1064 93 93 LYS HE2 H 2.862 0.020 2 1065 93 93 LYS HE3 H 2.862 0.020 2 1066 93 93 LYS C C 178.706 0.300 1 1067 93 93 LYS CA C 59.184 0.300 1 1068 93 93 LYS CB C 32.853 0.300 1 1069 93 93 LYS CG C 25.390 0.300 1 1070 93 93 LYS CD C 29.445 0.300 1 1071 93 93 LYS CE C 41.906 0.300 1 1072 93 93 LYS N N 119.903 0.300 1 1073 94 94 LEU H H 8.464 0.020 1 1074 94 94 LEU HA H 3.938 0.020 1 1075 94 94 LEU HB2 H 1.864 0.020 2 1076 94 94 LEU HB3 H 1.624 0.020 2 1077 94 94 LEU HD1 H 0.801 0.020 2 1078 94 94 LEU HD2 H 0.801 0.020 2 1079 94 94 LEU C C 179.665 0.300 1 1080 94 94 LEU CA C 57.879 0.300 1 1081 94 94 LEU CB C 41.137 0.300 1 1082 94 94 LEU CG C 26.275 0.300 1 1083 94 94 LEU N N 120.828 0.300 1 1084 95 95 ASP H H 8.345 0.020 1 1085 95 95 ASP HA H 4.402 0.020 1 1086 95 95 ASP HB2 H 2.835 0.020 1 1087 95 95 ASP HB3 H 2.727 0.020 1 1088 95 95 ASP C C 178.317 0.300 1 1089 95 95 ASP CA C 57.628 0.300 1 1090 95 95 ASP CB C 40.870 0.300 1 1091 95 95 ASP N N 121.408 0.300 1 1092 96 96 MET H H 7.699 0.020 1 1093 96 96 MET HA H 4.104 0.020 1 1094 96 96 MET HB2 H 2.336 0.020 1 1095 96 96 MET HB3 H 2.411 0.020 1 1096 96 96 MET HG2 H 2.815 0.020 2 1097 96 96 MET HG3 H 2.604 0.020 2 1098 96 96 MET C C 178.727 0.300 1 1099 96 96 MET CA C 59.269 0.300 1 1100 96 96 MET CB C 32.111 0.300 1 1101 96 96 MET CG C 31.861 0.300 1 1102 96 96 MET N N 119.286 0.300 1 1103 97 97 VAL H H 8.126 0.020 1 1104 97 97 VAL HA H 3.498 0.020 1 1105 97 97 VAL HB H 2.470 0.020 1 1106 97 97 VAL HG1 H 0.886 0.020 2 1107 97 97 VAL HG2 H 1.109 0.020 2 1108 97 97 VAL C C 177.073 0.300 1 1109 97 97 VAL CA C 67.120 0.300 1 1110 97 97 VAL CB C 31.261 0.300 1 1111 97 97 VAL CG1 C 21.187 0.300 1 1112 97 97 VAL CG2 C 23.178 0.300 1 1113 97 97 VAL N N 119.903 0.300 1 1114 98 98 THR H H 8.224 0.020 1 1115 98 98 THR HA H 3.631 0.020 1 1116 98 98 THR HB H 4.366 0.020 1 1117 98 98 THR HG2 H 1.228 0.020 1 1118 98 98 THR C C 176.091 0.300 1 1119 98 98 THR CA C 67.355 0.300 1 1120 98 98 THR CB C 68.410 0.300 1 1121 98 98 THR CG2 C 21.777 0.300 1 1122 98 98 THR N N 115.598 0.300 1 1123 99 99 ARG H H 7.944 0.020 1 1124 99 99 ARG HA H 4.095 0.020 1 1125 99 99 ARG HB2 H 1.941 0.020 2 1126 99 99 ARG HB3 H 1.869 0.020 2 1127 99 99 ARG HG2 H 1.806 0.020 2 1128 99 99 ARG HG3 H 1.627 0.020 2 1129 99 99 ARG HD2 H 3.227 0.020 2 1130 99 99 ARG HD3 H 3.138 0.020 2 1131 99 99 ARG C C 179.606 0.300 1 1132 99 99 ARG CA C 59.386 0.300 1 1133 99 99 ARG CB C 30.070 0.300 1 1134 99 99 ARG CG C 27.781 0.300 1 1135 99 99 ARG CD C 43.454 0.300 1 1136 99 99 ARG N N 119.903 0.300 1 1137 100 100 GLU H H 8.208 0.020 1 1138 100 100 GLU HA H 4.012 0.020 1 1139 100 100 GLU HB2 H 2.050 0.020 2 1140 100 100 GLU HB3 H 1.933 0.020 2 1141 100 100 GLU HG2 H 2.314 0.020 2 1142 100 100 GLU HG3 H 2.314 0.020 2 1143 100 100 GLU C C 179.548 0.300 1 1144 100 100 GLU CA C 58.800 0.300 1 1145 100 100 GLU CB C 29.503 0.300 1 1146 100 100 GLU CG C 36.337 0.300 1 1147 100 100 GLU N N 119.262 0.300 1 1148 101 101 LEU H H 8.450 0.020 1 1149 101 101 LEU HA H 3.863 0.020 1 1150 101 101 LEU HB2 H 1.873 0.020 2 1151 101 101 LEU HB3 H 1.453 0.020 2 1152 101 101 LEU HG H 0.797 0.020 1 1153 101 101 LEU HD1 H 0.792 0.020 2 1154 101 101 LEU HD2 H 0.792 0.020 2 1155 101 101 LEU C C 178.434 0.300 1 1156 101 101 LEU CA C 57.547 0.300 1 1157 101 101 LEU CB C 41.456 0.300 1 1158 101 101 LEU CG C 26.570 0.300 1 1159 101 101 LEU N N 119.890 0.300 1 1160 102 102 ASP H H 8.036 0.020 1 1161 102 102 ASP HA H 4.427 0.020 1 1162 102 102 ASP HB2 H 2.727 0.020 2 1163 102 102 ASP HB3 H 2.619 0.020 2 1164 102 102 ASP C C 178.552 0.300 1 1165 102 102 ASP CA C 57.042 0.300 1 1166 102 102 ASP CB C 40.753 0.300 1 1167 102 102 ASP N N 118.529 0.300 1 1168 103 103 LYS H H 7.498 0.020 1 1169 103 103 LYS HA H 4.052 0.020 1 1170 103 103 LYS HB2 H 1.856 0.020 2 1171 103 103 LYS HB3 H 1.856 0.020 2 1172 103 103 LYS HG2 H 1.554 0.020 2 1173 103 103 LYS HG3 H 1.554 0.020 2 1174 103 103 LYS HD2 H 1.684 0.020 2 1175 103 103 LYS HD3 H 1.684 0.020 2 1176 103 103 LYS HE2 H 2.882 0.020 2 1177 103 103 LYS HE3 H 2.882 0.020 2 1178 103 103 LYS C C 178.669 0.300 1 1179 103 103 LYS CA C 58.427 0.300 1 1180 103 103 LYS CB C 32.559 0.300 1 1181 103 103 LYS CG C 25.021 0.300 1 1182 103 103 LYS CD C 29.476 0.300 1 1183 103 103 LYS CE C 41.980 0.300 1 1184 103 103 LYS N N 118.311 0.300 1 1185 104 104 LYS H H 7.782 0.020 1 1186 104 104 LYS HA H 4.104 0.020 1 1187 104 104 LYS HB2 H 1.694 0.020 2 1188 104 104 LYS HB3 H 1.532 0.020 2 1189 104 104 LYS HG2 H 1.217 0.020 2 1190 104 104 LYS HG3 H 0.968 0.020 2 1191 104 104 LYS HD2 H 1.296 0.020 2 1192 104 104 LYS HD3 H 1.262 0.020 2 1193 104 104 LYS HE2 H 2.619 0.020 2 1194 104 104 LYS HE3 H 2.495 0.020 2 1195 104 104 LYS C C 178.083 0.300 1 1196 104 104 LYS CA C 57.042 0.300 1 1197 104 104 LYS CB C 32.072 0.300 1 1198 104 104 LYS CG C 24.021 0.300 1 1199 104 104 LYS CD C 27.889 0.300 1 1200 104 104 LYS CE C 41.832 0.300 1 1201 104 104 LYS N N 118.117 0.300 1 1202 105 105 VAL H H 7.908 0.020 1 1203 105 105 VAL HA H 4.062 0.020 1 1204 105 105 VAL HB H 2.221 0.020 1 1205 105 105 VAL HG1 H 0.923 0.020 2 1206 105 105 VAL HG2 H 0.923 0.020 2 1207 105 105 VAL C C 176.911 0.300 1 1208 105 105 VAL CA C 63.370 0.300 1 1209 105 105 VAL CB C 32.198 0.300 1 1210 105 105 VAL N N 116.447 0.300 1 1211 106 106 SER H H 8.060 0.020 1 1212 106 106 SER HA H 4.386 0.020 1 1213 106 106 SER HB2 H 3.923 0.020 2 1214 106 106 SER HB3 H 3.923 0.020 2 1215 106 106 SER C C 175.626 0.300 1 1216 106 106 SER CA C 59.503 0.300 1 1217 106 106 SER CB C 63.526 0.300 1 1218 106 106 SER N N 116.819 0.300 1 1219 107 107 GLY H H 8.203 0.020 1 1220 107 107 GLY HA2 H 4.000 0.020 2 1221 107 107 GLY HA3 H 3.965 0.020 2 1222 107 107 GLY C C 174.508 0.300 1 1223 107 107 GLY CA C 45.675 0.300 1 1224 107 107 GLY N N 109.747 0.300 1 1225 108 108 SER H H 8.037 0.020 1 1226 108 108 SER HA H 4.411 0.020 1 1227 108 108 SER HB2 H 3.789 0.020 2 1228 108 108 SER HB3 H 3.789 0.020 2 1229 108 108 SER C C 174.157 0.300 1 1230 108 108 SER CA C 58.800 0.300 1 1231 108 108 SER CB C 63.644 0.300 1 1232 108 108 SER N N 115.307 0.300 1 1233 109 109 TYR H H 7.982 0.020 1 1234 109 109 TYR HA H 4.543 0.020 1 1235 109 109 TYR HB2 H 3.059 0.020 2 1236 109 109 TYR HB3 H 2.942 0.020 2 1237 109 109 TYR HD1 H 7.108 0.020 3 1238 109 109 TYR HD2 H 7.108 0.020 3 1239 109 109 TYR HE1 H 6.799 0.020 3 1240 109 109 TYR HE2 H 6.799 0.020 3 1241 109 109 TYR C C 175.329 0.300 1 1242 109 109 TYR CA C 57.980 0.300 1 1243 109 109 TYR CB C 38.391 0.300 1 1244 109 109 TYR CD1 C 133.197 0.300 1 1245 109 109 TYR CE1 C 118.207 0.300 1 1246 109 109 TYR N N 121.136 0.300 1 1247 110 110 LEU H H 7.999 0.020 1 1248 110 110 LEU HA H 4.294 0.020 1 1249 110 110 LEU HB2 H 1.557 0.020 2 1250 110 110 LEU HB3 H 1.508 0.020 2 1251 110 110 LEU HG H 0.853 0.020 1 1252 110 110 LEU HD1 H 0.752 0.020 2 1253 110 110 LEU HD2 H 0.752 0.020 2 1254 110 110 LEU C C 176.501 0.300 1 1255 110 110 LEU CA C 54.933 0.300 1 1256 110 110 LEU CB C 42.237 0.300 1 1257 110 110 LEU CG C 26.791 0.300 1 1258 110 110 LEU N N 122.989 0.300 1 1259 111 111 VAL H H 7.882 0.020 1 1260 111 111 VAL HA H 4.331 0.020 1 1261 111 111 VAL HB H 2.055 0.020 1 1262 111 111 VAL HG1 H 0.960 0.020 2 1263 111 111 VAL HG2 H 0.960 0.020 2 1264 111 111 VAL C C 174.271 0.300 1 1265 111 111 VAL CA C 59.738 0.300 1 1266 111 111 VAL CB C 32.667 0.300 1 1267 111 111 VAL N N 122.072 0.300 1 1268 112 112 PRO HA H 4.369 0.020 1 1269 112 112 PRO HB2 H 2.237 0.020 2 1270 112 112 PRO HB3 H 1.922 0.020 2 1271 112 112 PRO HG2 H 2.030 0.020 2 1272 112 112 PRO HG3 H 1.936 0.020 2 1273 112 112 PRO HD2 H 3.841 0.020 2 1274 112 112 PRO HD3 H 3.660 0.020 2 1275 112 112 PRO C C 175.973 0.300 1 1276 112 112 PRO CA C 63.356 0.300 1 1277 112 112 PRO CB C 31.949 0.300 1 1278 112 112 PRO CG C 27.307 0.300 1 1279 112 112 PRO CD C 50.923 0.300 1 1280 113 113 ARG H H 7.937 0.020 1 1281 113 113 ARG HA H 4.136 0.020 1 1282 113 113 ARG HB2 H 1.821 0.020 2 1283 113 113 ARG HB3 H 1.688 0.020 2 1284 113 113 ARG HG2 H 1.592 0.020 2 1285 113 113 ARG HG3 H 1.592 0.020 2 1286 113 113 ARG HD2 H 3.148 0.020 2 1287 113 113 ARG HD3 H 3.148 0.020 2 1288 113 113 ARG CA C 57.394 0.300 1 1289 113 113 ARG CB C 31.729 0.300 1 1290 113 113 ARG CG C 27.086 0.300 1 1291 113 113 ARG CD C 43.454 0.300 1 1292 113 113 ARG N N 126.392 0.300 1 stop_ save_