data_17284 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of E2 lipoyl domain from Thermoplasma acidophilum ; _BMRB_accession_number 17284 _BMRB_flat_file_name bmr17284.str _Entry_type original _Submission_date 2010-11-05 _Accession_date 2010-11-05 _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 Bagby Stefan . . 2 Posner Mareike . . 3 Upadhyay Abhishek . . 4 Danson Michael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 439 "13C chemical shifts" 327 "15N chemical shifts" 71 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-07-25 original author . stop_ _Original_release_date 2012-07-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Thermoplasmsa acidophilum lipoylation machinery' _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 Posner Mareike . . 2 Upadhyay Abhishek . . 3 Danson Michael . . 4 Bagby Stefan . . stop_ _Journal_abbreviation 'Not known' _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 E2_lipoyl_domain _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'E2 lipoyl domain' $E2_lipoyl_domain 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_E2_lipoyl_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common E2_lipoyl_domain _Molecular_mass 8671.096 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 77 _Mol_residue_sequence ; MYEFKLPDIGEGVTEGEIVR WDVKEGDMVEKDQDLVEVMT DKVTVKIPSPVRGKIVKILY REGQVVPVGSTLLQIDT ; loop_ _Residue_seq_code _Residue_label 1 MET 2 TYR 3 GLU 4 PHE 5 LYS 6 LEU 7 PRO 8 ASP 9 ILE 10 GLY 11 GLU 12 GLY 13 VAL 14 THR 15 GLU 16 GLY 17 GLU 18 ILE 19 VAL 20 ARG 21 TRP 22 ASP 23 VAL 24 LYS 25 GLU 26 GLY 27 ASP 28 MET 29 VAL 30 GLU 31 LYS 32 ASP 33 GLN 34 ASP 35 LEU 36 VAL 37 GLU 38 VAL 39 MET 40 THR 41 ASP 42 LYS 43 VAL 44 THR 45 VAL 46 LYS 47 ILE 48 PRO 49 SER 50 PRO 51 VAL 52 ARG 53 GLY 54 LYS 55 ILE 56 VAL 57 LYS 58 ILE 59 LEU 60 TYR 61 ARG 62 GLU 63 GLY 64 GLN 65 VAL 66 VAL 67 PRO 68 VAL 69 GLY 70 SER 71 THR 72 LEU 73 LEU 74 GLN 75 ILE 76 ASP 77 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2L5T "Solution Nmr Structure Of E2 Lipoyl Domain From Thermoplasma Acidophilum" 100.00 77 100.00 100.00 2.16e-44 EMBL CAC12556 "probable lipoamide acyltransferase [Thermoplasma acidophilum]" 100.00 400 100.00 100.00 7.88e-43 REF WP_010901839 "branched-chain alpha-keto acid dehydrogenase subunit E2 [Thermoplasma acidophilum]" 100.00 400 100.00 100.00 7.88e-43 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $E2_lipoyl_domain 'Thermoplasma acidophilum' 2303 Archaea . Thermoplasma acidophilum 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 $E2_lipoyl_domain 'recombinant technology' . Escherichia coli . pET19b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'pH 7.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium chloride' 50 mM 'natural abundance' HEPES 50 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' $E2_lipoyl_domain 1 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.26 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_Analysis _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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' 0.1 . M pH 7.5 . pH pressure 1 . atm temperature 310 . 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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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 '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HCCH-TOCSY' '3D H(CCO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'E2 lipoyl domain' _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 H H 8.224 0.02 1 2 1 1 MET HA H 4.797 0.02 1 3 1 1 MET HB2 H 1.983 0.02 2 4 1 1 MET HB3 H 1.908 0.02 2 5 1 1 MET HG2 H 2.459 0.02 2 6 1 1 MET HG3 H 2.459 0.02 2 7 1 1 MET C C 173.922 0.1 1 8 1 1 MET CA C 55.777 0.1 1 9 1 1 MET CB C 33.812 0.1 1 10 1 1 MET CG C 32.825 0.1 1 11 1 1 MET N N 123.087 0.2 1 12 2 2 TYR H H 9.283 0.02 1 13 2 2 TYR HA H 4.510 0.02 1 14 2 2 TYR HB2 H 3.081 0.02 2 15 2 2 TYR HB3 H 2.992 0.02 2 16 2 2 TYR HD1 H 6.967 0.02 3 17 2 2 TYR HD2 H 6.967 0.02 3 18 2 2 TYR C C 173.783 0.1 1 19 2 2 TYR CA C 58.534 0.1 1 20 2 2 TYR CB C 40.816 0.1 1 21 2 2 TYR N N 127.456 0.2 1 22 3 3 GLU H H 7.980 0.02 1 23 3 3 GLU HA H 4.583 0.02 1 24 3 3 GLU HB2 H 1.818 0.02 2 25 3 3 GLU HB3 H 1.817 0.02 2 26 3 3 GLU HG2 H 2.313 0.02 2 27 3 3 GLU HG3 H 1.913 0.02 2 28 3 3 GLU C C 172.708 0.1 1 29 3 3 GLU CA C 55.484 0.1 1 30 3 3 GLU CB C 30.659 0.1 1 31 3 3 GLU CG C 37.822 0.1 1 32 3 3 GLU N N 128.407 0.2 1 33 4 4 PHE H H 8.342 0.02 1 34 4 4 PHE HA H 4.889 0.02 1 35 4 4 PHE HB2 H 3.154 0.02 2 36 4 4 PHE HB3 H 2.950 0.02 2 37 4 4 PHE HD1 H 7.338 0.02 3 38 4 4 PHE HD2 H 7.338 0.02 3 39 4 4 PHE HE1 H 6.753 0.02 3 40 4 4 PHE HE2 H 6.753 0.02 3 41 4 4 PHE HZ H 6.964 0.02 1 42 4 4 PHE C C 172.764 0.1 1 43 4 4 PHE CA C 56.688 0.1 1 44 4 4 PHE CB C 40.682 0.1 1 45 4 4 PHE CE1 C 132.230 0.1 1 46 4 4 PHE CE2 C 132.230 0.1 1 47 4 4 PHE N N 124.712 0.2 1 48 5 5 LYS H H 8.123 0.02 1 49 5 5 LYS HA H 4.786 0.02 1 50 5 5 LYS HB2 H 1.309 0.02 2 51 5 5 LYS HB3 H 1.094 0.02 2 52 5 5 LYS HG2 H 1.157 0.02 2 53 5 5 LYS HG3 H 1.157 0.02 2 54 5 5 LYS HD2 H 1.505 0.02 2 55 5 5 LYS HD3 H 1.505 0.02 2 56 5 5 LYS HE2 H 2.871 0.02 2 57 5 5 LYS HE3 H 2.871 0.02 2 58 5 5 LYS C C 174.273 0.1 1 59 5 5 LYS CA C 54.241 0.1 1 60 5 5 LYS CB C 34.501 0.1 1 61 5 5 LYS CD C 29.187 0.1 1 62 5 5 LYS CE C 42.887 0.1 1 63 5 5 LYS N N 130.485 0.2 1 64 6 6 LEU H H 7.921 0.02 1 65 6 6 LEU HA H 4.002 0.02 1 66 6 6 LEU HB2 H 1.114 0.02 2 67 6 6 LEU HB3 H 1.879 0.02 2 68 6 6 LEU HD1 H 0.743 0.02 2 69 6 6 LEU HD2 H 0.602 0.02 2 70 6 6 LEU C C 173.388 0.1 1 71 6 6 LEU CA C 53.534 0.1 1 72 6 6 LEU CB C 42.028 0.1 1 73 6 6 LEU CD1 C 25.563 0.1 2 74 6 6 LEU CD2 C 26.752 0.1 2 75 6 6 LEU N N 122.196 0.2 1 76 7 7 PRO HA H 4.505 0.02 1 77 7 7 PRO HB2 H 2.248 0.02 2 78 7 7 PRO HB3 H 2.070 0.02 2 79 7 7 PRO HG2 H 2.072 0.02 2 80 7 7 PRO HG3 H 1.817 0.02 2 81 7 7 PRO HD2 H 4.031 0.02 2 82 7 7 PRO HD3 H 3.379 0.02 2 83 7 7 PRO C C 171.405 0.1 1 84 7 7 PRO CA C 62.611 0.1 1 85 7 7 PRO CB C 33.189 0.1 1 86 7 7 PRO CG C 26.689 0.1 1 87 7 7 PRO CD C 51.379 0.1 1 88 8 8 ASP H H 7.512 0.02 1 89 8 8 ASP HA H 4.288 0.02 1 90 8 8 ASP HB2 H 2.599 0.02 2 91 8 8 ASP HB3 H 2.469 0.02 2 92 8 8 ASP C C 176.141 0.1 1 93 8 8 ASP CA C 55.840 0.1 1 94 8 8 ASP CB C 41.447 0.1 1 95 8 8 ASP N N 113.771 0.2 1 96 9 9 ILE H H 8.120 0.02 1 97 9 9 ILE HA H 4.292 0.02 1 98 9 9 ILE HB H 1.971 0.02 1 99 9 9 ILE HG12 H 1.198 0.02 2 100 9 9 ILE HG13 H 0.997 0.02 2 101 9 9 ILE HG2 H 0.767 0.02 1 102 9 9 ILE HD1 H 0.506 0.02 1 103 9 9 ILE C C 174.169 0.1 1 104 9 9 ILE CA C 61.332 0.1 1 105 9 9 ILE CB C 38.894 0.1 1 106 9 9 ILE CG1 C 25.766 0.1 1 107 9 9 ILE CG2 C 17.952 0.1 1 108 9 9 ILE CD1 C 13.977 0.1 1 109 9 9 ILE N N 121.353 0.2 1 110 10 10 GLY H H 8.042 0.02 1 111 10 10 GLY HA2 H 4.242 0.02 2 112 10 10 GLY HA3 H 3.748 0.02 2 113 10 10 GLY C C 173.047 0.1 1 114 10 10 GLY CA C 45.124 0.1 1 115 10 10 GLY N N 109.752 0.2 1 116 11 11 GLU C C 173.000 0.1 1 117 12 12 GLY HA2 H 4.073 0.02 2 118 12 12 GLY HA3 H 3.711 0.02 2 119 12 12 GLY C C 172.829 0.1 1 120 12 12 GLY CA C 46.036 0.1 1 121 13 13 VAL H H 7.498 0.02 1 122 13 13 VAL HA H 4.161 0.02 1 123 13 13 VAL HB H 1.991 0.02 1 124 13 13 VAL HG1 H 0.925 0.02 2 125 13 13 VAL HG2 H 0.854 0.02 2 126 13 13 VAL C C 176.139 0.1 1 127 13 13 VAL CA C 62.943 0.1 1 128 13 13 VAL CB C 32.356 0.1 1 129 13 13 VAL CG1 C 22.877 0.1 2 130 13 13 VAL N N 121.219 0.2 1 131 14 14 THR HA H 4.482 0.02 1 132 14 14 THR HB H 4.391 0.02 1 133 14 14 THR HG2 H 1.120 0.02 1 134 14 14 THR C C 174.157 0.1 1 135 14 14 THR CA C 62.552 0.1 1 136 14 14 THR CB C 69.749 0.1 1 137 14 14 THR CG2 C 22.212 0.1 1 138 15 15 GLU H H 7.609 0.02 1 139 15 15 GLU HA H 5.031 0.02 1 140 15 15 GLU HB2 H 2.063 0.02 2 141 15 15 GLU HB3 H 1.452 0.02 2 142 15 15 GLU HG2 H 2.022 0.02 2 143 15 15 GLU HG3 H 1.822 0.02 2 144 15 15 GLU C C 172.280 0.1 1 145 15 15 GLU CA C 55.282 0.1 1 146 15 15 GLU CB C 32.214 0.1 1 147 15 15 GLU CG C 34.225 0.1 1 148 15 15 GLU N N 120.063 0.2 1 149 16 16 GLY H H 8.219 0.02 1 150 16 16 GLY HA2 H 3.053 0.02 2 151 16 16 GLY HA3 H 4.530 0.02 2 152 16 16 GLY C C 169.068 0.1 1 153 16 16 GLY CA C 44.560 0.1 1 154 16 16 GLY N N 104.738 0.2 1 155 17 17 GLU H H 8.546 0.02 1 156 17 17 GLU HA H 4.929 0.02 1 157 17 17 GLU HB2 H 1.858 0.02 2 158 17 17 GLU HB3 H 1.783 0.02 2 159 17 17 GLU HG2 H 1.783 0.02 2 160 17 17 GLU HG3 H 1.706 0.02 2 161 17 17 GLU C C 175.467 0.1 1 162 17 17 GLU CA C 54.575 0.1 1 163 17 17 GLU CB C 32.833 0.1 1 164 17 17 GLU CG C 36.285 0.1 1 165 17 17 GLU N N 122.233 0.2 1 166 18 18 ILE H H 8.494 0.02 1 167 18 18 ILE HA H 3.656 0.02 1 168 18 18 ILE HB H 2.042 0.02 1 169 18 18 ILE HG12 H 1.426 0.02 2 170 18 18 ILE HG13 H 0.891 0.02 2 171 18 18 ILE HG2 H 0.152 0.02 1 172 18 18 ILE HD1 H 0.621 0.02 1 173 18 18 ILE C C 175.019 0.1 1 174 18 18 ILE CA C 62.681 0.1 1 175 18 18 ILE CB C 36.869 0.1 1 176 18 18 ILE CG1 C 27.374 0.1 1 177 18 18 ILE CG2 C 17.005 0.1 1 178 18 18 ILE CD1 C 13.042 0.1 1 179 18 18 ILE N N 126.380 0.2 1 180 19 19 VAL H H 8.938 0.02 1 181 19 19 VAL HA H 4.045 0.02 1 182 19 19 VAL HB H 1.694 0.02 1 183 19 19 VAL HG1 H 0.888 0.02 2 184 19 19 VAL HG2 H 0.860 0.02 2 185 19 19 VAL C C 174.620 0.1 1 186 19 19 VAL CA C 64.293 0.1 1 187 19 19 VAL CB C 33.387 0.1 1 188 19 19 VAL N N 131.376 0.2 1 189 20 20 ARG H H 7.002 0.02 1 190 20 20 ARG HA H 4.550 0.02 1 191 20 20 ARG HB2 H 1.605 0.02 2 192 20 20 ARG HB3 H 1.752 0.02 2 193 20 20 ARG HG2 H 1.580 0.02 2 194 20 20 ARG HG3 H 1.344 0.02 2 195 20 20 ARG HD2 H 3.186 0.02 2 196 20 20 ARG HD3 H 3.159 0.02 2 197 20 20 ARG C C 173.390 0.1 1 198 20 20 ARG CA C 56.254 0.1 1 199 20 20 ARG CB C 34.492 0.1 1 200 20 20 ARG CG C 28.184 0.1 1 201 20 20 ARG CD C 43.462 0.1 1 202 20 20 ARG N N 116.119 0.2 1 203 21 21 TRP H H 9.333 0.02 1 204 21 21 TRP HA H 4.950 0.02 1 205 21 21 TRP HB2 H 3.689 0.02 2 206 21 21 TRP HB3 H 3.298 0.02 2 207 21 21 TRP HD1 H 7.323 0.02 1 208 21 21 TRP HE1 H 10.233 0.02 1 209 21 21 TRP HE3 H 7.869 0.02 1 210 21 21 TRP HZ3 H 6.761 0.02 1 211 21 21 TRP C C 175.415 0.1 1 212 21 21 TRP CA C 57.758 0.1 1 213 21 21 TRP CB C 31.705 0.1 1 214 21 21 TRP N N 126.254 0.2 1 215 21 21 TRP NE1 N 128.612 0.2 1 216 22 22 ASP H H 8.747 0.02 1 217 22 22 ASP HA H 5.034 0.02 1 218 22 22 ASP HB2 H 2.899 0.02 2 219 22 22 ASP HB3 H 2.187 0.02 2 220 22 22 ASP C C 173.936 0.1 1 221 22 22 ASP CA C 55.233 0.1 1 222 22 22 ASP CB C 42.150 0.1 1 223 22 22 ASP N N 123.405 0.2 1 224 23 23 VAL H H 7.378 0.02 1 225 23 23 VAL HA H 4.759 0.02 1 226 23 23 VAL HB H 2.223 0.02 1 227 23 23 VAL HG1 H 1.087 0.02 2 228 23 23 VAL HG2 H 0.925 0.02 2 229 23 23 VAL C C 172.142 0.1 1 230 23 23 VAL CA C 59.121 0.1 1 231 23 23 VAL CB C 36.925 0.1 1 232 23 23 VAL CG1 C 23.309 0.1 2 233 23 23 VAL CG2 C 18.145 0.1 2 234 23 23 VAL N N 110.006 0.2 1 235 24 24 LYS H H 8.549 0.02 1 236 24 24 LYS HA H 4.432 0.02 1 237 24 24 LYS HB2 H 1.693 0.02 2 238 24 24 LYS HB3 H 1.693 0.02 2 239 24 24 LYS HG2 H 1.478 0.02 2 240 24 24 LYS HG3 H 1.252 0.02 2 241 24 24 LYS HD2 H 1.666 0.02 2 242 24 24 LYS HD3 H 1.671 0.02 2 243 24 24 LYS HE2 H 3.039 0.02 2 244 24 24 LYS HE3 H 3.038 0.02 2 245 24 24 LYS C C 174.782 0.1 1 246 24 24 LYS CA C 54.169 0.1 1 247 24 24 LYS CB C 36.189 0.1 1 248 24 24 LYS CG C 23.950 0.1 1 249 24 24 LYS CD C 29.450 0.1 1 250 24 24 LYS CE C 42.565 0.1 1 251 24 24 LYS N N 118.779 0.2 1 252 25 25 GLU H H 8.550 0.02 1 253 25 25 GLU HA H 3.428 0.02 1 254 25 25 GLU HB2 H 1.782 0.02 2 255 25 25 GLU HB3 H 1.825 0.02 2 256 25 25 GLU HG2 H 2.114 0.02 2 257 25 25 GLU HG3 H 1.943 0.02 2 258 25 25 GLU C C 176.204 0.1 1 259 25 25 GLU CA C 59.454 0.1 1 260 25 25 GLU CB C 29.172 0.1 1 261 25 25 GLU CG C 37.915 0.1 1 262 25 25 GLU N N 119.913 0.2 1 263 26 26 GLY H H 8.954 0.02 1 264 26 26 GLY HA2 H 4.450 0.02 2 265 26 26 GLY HA3 H 3.487 0.02 2 266 26 26 GLY C C 173.065 0.1 1 267 26 26 GLY CA C 45.286 0.1 1 268 26 26 GLY N N 113.682 0.2 1 269 27 27 ASP H H 7.868 0.02 1 270 27 27 ASP HA H 4.559 0.02 1 271 27 27 ASP HB2 H 2.852 0.02 2 272 27 27 ASP HB3 H 2.571 0.02 2 273 27 27 ASP C C 174.678 0.1 1 274 27 27 ASP CA C 55.412 0.1 1 275 27 27 ASP CB C 41.459 0.1 1 276 27 27 ASP N N 121.391 0.2 1 277 28 28 MET H H 8.379 0.02 1 278 28 28 MET HA H 5.090 0.02 1 279 28 28 MET HB2 H 2.077 0.02 2 280 28 28 MET HB3 H 1.925 0.02 2 281 28 28 MET HG2 H 2.565 0.02 2 282 28 28 MET HG3 H 2.533 0.02 2 283 28 28 MET C C 175.217 0.1 1 284 28 28 MET CA C 54.038 0.1 1 285 28 28 MET CB C 32.074 0.1 1 286 28 28 MET CG C 32.428 0.1 1 287 28 28 MET N N 119.910 0.2 1 288 29 29 VAL H H 9.201 0.02 1 289 29 29 VAL HA H 4.883 0.02 1 290 29 29 VAL HB H 1.890 0.02 1 291 29 29 VAL HG1 H 0.819 0.02 2 292 29 29 VAL HG2 H 0.821 0.02 2 293 29 29 VAL C C 173.614 0.1 1 294 29 29 VAL CA C 59.156 0.1 1 295 29 29 VAL CB C 35.480 0.1 1 296 29 29 VAL N N 120.876 0.2 1 297 30 30 GLU H H 7.890 0.02 1 298 30 30 GLU HA H 4.548 0.02 1 299 30 30 GLU HB2 H 2.114 0.02 2 300 30 30 GLU HB3 H 1.681 0.02 2 301 30 30 GLU HG2 H 2.446 0.02 2 302 30 30 GLU HG3 H 2.252 0.02 2 303 30 30 GLU C C 175.395 0.1 1 304 30 30 GLU CA C 53.820 0.1 1 305 30 30 GLU CB C 32.322 0.1 1 306 30 30 GLU CG C 35.989 0.1 1 307 30 30 GLU N N 121.713 0.2 1 308 31 31 LYS H H 8.402 0.02 1 309 31 31 LYS HA H 3.400 0.02 1 310 31 31 LYS HB2 H 1.361 0.02 2 311 31 31 LYS HB3 H 1.592 0.02 2 312 31 31 LYS HG2 H 1.236 0.02 2 313 31 31 LYS HG3 H 1.156 0.02 2 314 31 31 LYS HD2 H 1.649 0.02 2 315 31 31 LYS HD3 H 1.551 0.02 2 316 31 31 LYS HE2 H 2.993 0.02 2 317 31 31 LYS HE3 H 2.993 0.02 2 318 31 31 LYS C C 176.762 0.1 1 319 31 31 LYS CA C 59.248 0.1 1 320 31 31 LYS CB C 32.473 0.1 1 321 31 31 LYS CG C 25.715 0.1 1 322 31 31 LYS CD C 29.787 0.1 1 323 31 31 LYS CE C 42.550 0.1 1 324 31 31 LYS N N 121.920 0.2 1 325 32 32 ASP H H 9.236 0.02 1 326 32 32 ASP HA H 4.163 0.02 1 327 32 32 ASP HB2 H 3.116 0.02 2 328 32 32 ASP HB3 H 2.864 0.02 2 329 32 32 ASP C C 173.123 0.1 1 330 32 32 ASP CA C 57.861 0.1 1 331 32 32 ASP CB C 39.586 0.1 1 332 32 32 ASP N N 119.554 0.2 1 333 33 33 GLN H H 7.720 0.02 1 334 33 33 GLN HA H 4.197 0.02 1 335 33 33 GLN HB2 H 2.047 0.02 2 336 33 33 GLN HB3 H 2.047 0.02 2 337 33 33 GLN HG2 H 2.438 0.02 2 338 33 33 GLN HG3 H 2.438 0.02 2 339 33 33 GLN C C 175.055 0.1 1 340 33 33 GLN CA C 56.177 0.1 1 341 33 33 GLN CB C 30.443 0.1 1 342 33 33 GLN CG C 33.166 0.1 1 343 33 33 GLN N N 122.621 0.2 1 344 34 34 ASP H H 8.655 0.02 1 345 34 34 ASP HA H 4.277 0.02 1 346 34 34 ASP HB2 H 2.481 0.02 2 347 34 34 ASP HB3 H 2.481 0.02 2 348 34 34 ASP C C 174.661 0.1 1 349 34 34 ASP CA C 57.087 0.1 1 350 34 34 ASP CB C 41.325 0.1 1 351 34 34 ASP N N 127.703 0.2 1 352 35 35 LEU H H 8.613 0.02 1 353 35 35 LEU HA H 4.769 0.02 1 354 35 35 LEU HB2 H 1.472 0.02 2 355 35 35 LEU HB3 H 1.841 0.02 2 356 35 35 LEU HG H 1.733 0.02 1 357 35 35 LEU HD1 H 0.756 0.02 2 358 35 35 LEU HD2 H 0.459 0.02 2 359 35 35 LEU C C 175.151 0.1 1 360 35 35 LEU CA C 56.56 0.1 1 361 35 35 LEU CB C 45.905 0.1 1 362 35 35 LEU CG C 26.660 0.1 1 363 35 35 LEU CD1 C 24.802 0.1 2 364 35 35 LEU CD2 C 25.713 0.1 2 365 35 35 LEU N N 119.809 0.2 1 366 36 36 VAL H H 7.296 0.02 1 367 36 36 VAL HA H 4.764 0.02 1 368 36 36 VAL HB H 1.844 0.02 1 369 36 36 VAL HG1 H 0.578 0.02 2 370 36 36 VAL HG2 H 56.56 0.02 2 371 36 36 VAL C C 169.684 0.1 1 372 36 36 VAL CA C 58.968 0.1 1 373 36 36 VAL CB C 35.565 0.1 1 374 36 36 VAL CG1 C 18.561 0.1 2 375 36 36 VAL CG2 C 21.694 0.1 2 376 36 36 VAL N N 115.121 0.2 1 377 37 37 GLU H H 8.233 0.02 1 378 37 37 GLU HA H 5.245 0.02 1 379 37 37 GLU HB2 H 1.795 0.02 2 380 37 37 GLU HB3 H 1.795 0.02 2 381 37 37 GLU HG2 H 2.039 0.02 2 382 37 37 GLU HG3 H 1.811 0.02 2 383 37 37 GLU C C 174.168 0.1 1 384 37 37 GLU CA C 54.841 0.1 1 385 37 37 GLU CB C 32.947 0.1 1 386 37 37 GLU CG C 36.969 0.1 1 387 37 37 GLU N N 128.195 0.2 1 388 38 38 VAL H H 9.101 0.02 1 389 38 38 VAL HA H 4.869 0.02 1 390 38 38 VAL HB H 1.677 0.02 1 391 38 38 VAL HG1 H 0.638 0.02 2 392 38 38 VAL HG2 H 0.617 0.02 2 393 38 38 VAL C C 172.028 0.1 1 394 38 38 VAL CA C 60.150 0.1 1 395 38 38 VAL CB C 35.804 0.1 1 396 38 38 VAL CG1 C 21.718 0.1 2 397 38 38 VAL CG2 C 21.305 0.1 2 398 38 38 VAL N N 125.725 0.2 1 399 39 39 MET H H 9.447 0.02 1 400 39 39 MET HA H 5.200 0.02 1 401 39 39 MET HB2 H 1.937 0.02 2 402 39 39 MET HB3 H 1.873 0.02 2 403 39 39 MET HG2 H 2.455 0.02 2 404 39 39 MET HG3 H 2.401 0.02 2 405 39 39 MET C C 174.596 0.1 1 406 39 39 MET CA C 55.021 0.1 1 407 39 39 MET CB C 36.300 0.1 1 408 39 39 MET CG C 31.709 0.1 1 409 39 39 MET N N 126.132 0.2 1 410 40 40 THR H H 8.734 0.02 1 411 40 40 THR HA H 4.862 0.02 1 412 40 40 THR HB H 4.494 0.02 1 413 40 40 THR HG2 H 1.233 0.02 1 414 40 40 THR C C 172.711 0.1 1 415 40 40 THR CA C 59.566 0.1 1 416 40 40 THR CB C 70.511 0.1 1 417 40 40 THR CG2 C 22.375 0.1 1 418 40 40 THR N N 118.896 0.2 1 419 41 41 ASP H H 8.812 0.02 1 420 41 41 ASP HA H 4.364 0.02 1 421 41 41 ASP HB2 H 2.844 0.02 2 422 41 41 ASP HB3 H 2.675 0.02 2 423 41 41 ASP C C 175.144 0.1 1 424 41 41 ASP CA C 56.616 0.1 1 425 41 41 ASP CB C 40.429 0.1 1 426 41 41 ASP N N 120.972 0.2 1 427 42 42 LYS H H 8.153 0.02 1 428 42 42 LYS HA H 4.375 0.02 1 429 42 42 LYS HB2 H 1.783 0.02 2 430 42 42 LYS HB3 H 1.902 0.02 2 431 42 42 LYS HG2 H 1.409 0.02 2 432 42 42 LYS HG3 H 1.359 0.02 2 433 42 42 LYS HD2 H 1.663 0.02 2 434 42 42 LYS HD3 H 1.645 0.02 2 435 42 42 LYS HE2 H 2.988 0.02 2 436 42 42 LYS HE3 H 2.988 0.02 2 437 42 42 LYS C C 175.120 0.1 1 438 42 42 LYS CA C 57.548 0.1 1 439 42 42 LYS CB C 34.816 0.1 1 440 42 42 LYS CG C 25.241 0.1 1 441 42 42 LYS CD C 29.241 0.1 1 442 42 42 LYS CE C 42.557 0.1 1 443 42 42 LYS N N 116.269 0.2 1 444 43 43 VAL H H 7.610 0.02 1 445 43 43 VAL HA H 4.606 0.02 1 446 43 43 VAL HB H 2.148 0.02 1 447 43 43 VAL HG1 H 0.844 0.02 2 448 43 43 VAL HG2 H 0.878 0.02 2 449 43 43 VAL C C 173.385 0.1 1 450 43 43 VAL CA C 61.017 0.1 1 451 43 43 VAL CB C 35.803 0.1 1 452 43 43 VAL CG1 C 21.287 0.1 2 453 43 43 VAL CG2 C 20.351 0.1 2 454 43 43 VAL N N 116.695 0.2 1 455 44 44 THR H H 8.138 0.02 1 456 44 44 THR HA H 5.195 0.02 1 457 44 44 THR HB H 3.988 0.02 1 458 44 44 THR HG2 H 1.074 0.02 1 459 44 44 THR C C 173.104 0.1 1 460 44 44 THR CA C 61.683 0.1 1 461 44 44 THR CB C 70.552 0.1 1 462 44 44 THR CG2 C 22.453 0.1 1 463 44 44 THR N N 118.168 0.2 1 464 45 45 VAL H H 9.209 0.02 1 465 45 45 VAL HA H 4.486 0.02 1 466 45 45 VAL HB H 1.954 0.02 1 467 45 45 VAL HG1 H 0.860 0.02 2 468 45 45 VAL HG2 H 0.852 0.02 2 469 45 45 VAL C C 173.140 0.1 1 470 45 45 VAL CA C 60.581 0.1 1 471 45 45 VAL CB C 35.766 0.1 1 472 45 45 VAL CG1 C 21.344 0.1 2 473 45 45 VAL CG2 C 20.478 0.1 2 474 45 45 VAL N N 123.168 0.2 1 475 46 46 LYS H H 8.443 0.02 1 476 46 46 LYS HA H 4.953 0.02 1 477 46 46 LYS HB2 H 1.650 0.02 2 478 46 46 LYS HB3 H 1.561 0.02 2 479 46 46 LYS HG2 H 1.413 0.02 2 480 46 46 LYS HG3 H 1.214 0.02 2 481 46 46 LYS HD2 H 1.583 0.02 2 482 46 46 LYS HD3 H 1.583 0.02 2 483 46 46 LYS HE2 H 2.855 0.02 2 484 46 46 LYS HE3 H 2.855 0.02 2 485 46 46 LYS C C 175.215 0.1 1 486 46 46 LYS CA C 55.453 0.1 1 487 46 46 LYS CB C 33.479 0.1 1 488 46 46 LYS CG C 25.407 0.1 1 489 46 46 LYS CD C 29.293 0.1 1 490 46 46 LYS CE C 42.047 0.1 1 491 46 46 LYS N N 125.124 0.2 1 492 47 47 ILE H H 8.646 0.02 1 493 47 47 ILE HA H 4.694 0.02 1 494 47 47 ILE HB H 2.018 0.02 1 495 47 47 ILE HG12 H 1.203 0.02 2 496 47 47 ILE HG13 H 1.326 0.02 2 497 47 47 ILE HG2 H 1.160 0.02 1 498 47 47 ILE HD1 H 0.637 0.02 1 499 47 47 ILE C C 173.330 0.1 1 500 47 47 ILE CA C 57.783 0.1 1 501 47 47 ILE CB C 39.191 0.1 1 502 47 47 ILE CG2 C 18.097 0.1 1 503 47 47 ILE CD1 C 12.608 0.1 1 504 47 47 ILE N N 125.821 0.2 1 505 48 48 PRO HA H 5.102 0.02 1 506 48 48 PRO HB2 H 2.142 0.02 2 507 48 48 PRO HB3 H 1.598 0.02 2 508 48 48 PRO HD2 H 3.998 0.02 2 509 48 48 PRO HD3 H 3.842 0.02 2 510 48 48 PRO C C 175.581 0.1 1 511 48 48 PRO CA C 61.296 0.1 1 512 48 48 PRO CB C 33.580 0.1 1 513 48 48 PRO CG C 26.434 0.1 1 514 48 48 PRO CD C 51.826 0.1 1 515 49 49 SER H H 8.714 0.02 1 516 49 49 SER C C 176.100 0.1 1 517 49 49 SER CA C 55.789 0.1 1 518 49 49 SER CB C 64.891 0.1 1 519 49 49 SER N N 112.296 0.2 1 520 50 50 PRO HA H 4.708 0.02 1 521 50 50 PRO HB2 H 2.416 0.02 2 522 50 50 PRO HB3 H 2.045 0.02 2 523 50 50 PRO HG2 H 2.409 0.02 2 524 50 50 PRO HG3 H 1.968 0.02 2 525 50 50 PRO HD2 H 3.775 0.02 2 526 50 50 PRO HD3 H 3.450 0.02 2 527 50 50 PRO C C 174.647 0.1 1 528 50 50 PRO CA C 63.900 0.1 1 529 50 50 PRO CB C 32.967 0.1 1 530 50 50 PRO CG C 27.410 0.1 1 531 50 50 PRO CD C 50.840 0.1 1 532 51 51 VAL H H 7.270 0.02 1 533 51 51 VAL HA H 4.476 0.02 1 534 51 51 VAL HB H 1.790 0.02 1 535 51 51 VAL HG1 H 0.173 0.02 2 536 51 51 VAL HG2 H 0.111 0.02 2 537 51 51 VAL C C 171.803 0.1 1 538 51 51 VAL CA C 59.097 0.1 1 539 51 51 VAL CB C 36.816 0.1 1 540 51 51 VAL CG1 C 20.941 0.1 2 541 51 51 VAL CG2 C 18.877 0.1 2 542 51 51 VAL N N 109.808 0.2 1 543 52 52 ARG H H 7.899 0.02 1 544 52 52 ARG HA H 4.875 0.02 1 545 52 52 ARG HB2 H 1.607 0.02 2 546 52 52 ARG HB3 H 1.884 0.02 2 547 52 52 ARG HG2 H 1.760 0.02 2 548 52 52 ARG HG3 H 1.430 0.02 2 549 52 52 ARG HD2 H 3.197 0.02 2 550 52 52 ARG HD3 H 3.197 0.02 2 551 52 52 ARG C C 175.083 0.1 1 552 52 52 ARG CA C 53.707 0.1 1 553 52 52 ARG CB C 32.636 0.1 1 554 52 52 ARG CG C 27.665 0.1 1 555 52 52 ARG CD C 44.020 0.1 1 556 52 52 ARG N N 121.607 0.2 1 557 53 53 GLY H H 8.263 0.02 1 558 53 53 GLY HA2 H 4.091 0.02 2 559 53 53 GLY HA3 H 3.876 0.02 2 560 53 53 GLY C C 169.019 0.1 1 561 53 53 GLY CA C 46.057 0.1 1 562 53 53 GLY N N 111.398 0.2 1 563 54 54 LYS H H 8.355 0.02 1 564 54 54 LYS HA H 5.107 0.02 1 565 54 54 LYS HB2 H 1.712 0.02 2 566 54 54 LYS HB3 H 1.712 0.02 2 567 54 54 LYS HG2 H 1.226 0.02 2 568 54 54 LYS HG3 H 1.064 0.02 2 569 54 54 LYS HD2 H 1.643 0.02 2 570 54 54 LYS HD3 H 1.643 0.02 2 571 54 54 LYS HE2 H 2.940 0.02 2 572 54 54 LYS HE3 H 2.940 0.02 2 573 54 54 LYS C C 175.506 0.1 1 574 54 54 LYS CA C 54.787 0.1 1 575 54 54 LYS CB C 36.158 0.1 1 576 54 54 LYS CG C 25.098 0.1 1 577 54 54 LYS CD C 29.923 0.1 1 578 54 54 LYS CE C 42.444 0.1 1 579 54 54 LYS N N 121.140 0.2 1 580 55 55 ILE H H 9.212 0.02 1 581 55 55 ILE HA H 3.865 0.02 1 582 55 55 ILE HB H 2.341 0.02 1 583 55 55 ILE HG12 H 1.281 0.02 2 584 55 55 ILE HG13 H 1.607 0.02 2 585 55 55 ILE HG2 H 0.581 0.02 1 586 55 55 ILE HD1 H 0.662 0.02 1 587 55 55 ILE C C 175.211 0.1 1 588 55 55 ILE CA C 61.165 0.1 1 589 55 55 ILE CB C 35.711 0.1 1 590 55 55 ILE CG1 C 26.574 0.1 1 591 55 55 ILE CG2 C 18.578 0.1 1 592 55 55 ILE CD1 C 11.675 0.1 1 593 55 55 ILE N N 126.182 0.2 1 594 56 56 VAL H H 8.740 0.02 1 595 56 56 VAL HA H 4.174 0.02 1 596 56 56 VAL HB H 1.836 0.02 1 597 56 56 VAL HG1 H 0.953 0.02 2 598 56 56 VAL HG2 H 0.909 0.02 2 599 56 56 VAL C C 174.542 0.1 1 600 56 56 VAL CA C 64.035 0.1 1 601 56 56 VAL CB C 33.495 0.1 1 602 56 56 VAL CG1 C 22.382 0.1 2 603 56 56 VAL CG2 C 21.790 0.1 2 604 56 56 VAL N N 130.318 0.2 1 605 57 57 LYS H H 7.209 0.02 1 606 57 57 LYS HA H 4.573 0.02 1 607 57 57 LYS HB2 H 1.567 0.02 2 608 57 57 LYS HB3 H 1.567 0.02 2 609 57 57 LYS HG2 H 1.226 0.02 2 610 57 57 LYS HG3 H 1.156 0.02 2 611 57 57 LYS HD2 H 1.607 0.02 2 612 57 57 LYS HD3 H 1.607 0.02 2 613 57 57 LYS HE2 H 2.884 0.02 2 614 57 57 LYS HE3 H 2.854 0.02 2 615 57 57 LYS C C 173.238 0.1 1 616 57 57 LYS CA C 55.713 0.1 1 617 57 57 LYS CB C 37.313 0.1 1 618 57 57 LYS CG C 25.409 0.1 1 619 57 57 LYS CD C 29.109 0.1 1 620 57 57 LYS CE C 42.418 0.1 1 621 57 57 LYS N N 117.711 0.2 1 622 58 58 ILE H H 9.259 0.02 1 623 58 58 ILE HA H 4.000 0.02 1 624 58 58 ILE HB H 1.293 0.02 1 625 58 58 ILE HG12 H 0.982 0.02 2 626 58 58 ILE HG13 H 0.064 0.02 2 627 58 58 ILE HG2 H 0.050 0.02 1 628 58 58 ILE HD1 H 0.117 0.02 1 629 58 58 ILE C C 175.830 0.1 1 630 58 58 ILE CA C 62.093 0.1 1 631 58 58 ILE CB C 38.833 0.1 1 632 58 58 ILE CG1 C 27.830 0.1 1 633 58 58 ILE CG2 C 17.230 0.1 1 634 58 58 ILE CD1 C 13.378 0.1 1 635 58 58 ILE N N 127.847 0.2 1 636 59 59 LEU H H 8.207 0.02 1 637 59 59 LEU HA H 4.073 0.02 1 638 59 59 LEU HB2 H 1.692 0.02 2 639 59 59 LEU HB3 H 1.300 0.02 2 640 59 59 LEU HG H 1.340 0.02 1 641 59 59 LEU HD1 H 0.666 0.02 2 642 59 59 LEU HD2 H 0.658 0.02 2 643 59 59 LEU C C 174.879 0.1 1 644 59 59 LEU CA C 57.772 0.1 1 645 59 59 LEU CB C 42.423 0.1 1 646 59 59 LEU CG C 29.432 0.1 1 647 59 59 LEU CD1 C 25.239 0.1 2 648 59 59 LEU CD2 C 24.156 0.1 2 649 59 59 LEU N N 126.872 0.2 1 650 60 60 TYR H H 7.040 0.02 1 651 60 60 TYR HA H 4.900 0.02 1 652 60 60 TYR HB2 H 3.003 0.02 2 653 60 60 TYR HB3 H 2.571 0.02 2 654 60 60 TYR HD1 H 7.093 0.02 3 655 60 60 TYR HD2 H 7.093 0.02 3 656 60 60 TYR HE1 H 7.416 0.02 3 657 60 60 TYR HE2 H 7.416 0.02 3 658 60 60 TYR C C 173.617 0.1 1 659 60 60 TYR CA C 57.540 0.1 1 660 60 60 TYR CB C 44.728 0.1 1 661 60 60 TYR N N 114.545 0.2 1 662 61 61 ARG H H 9.112 0.02 1 663 61 61 ARG HA H 4.705 0.02 1 664 61 61 ARG HB2 H 2.143 0.02 2 665 61 61 ARG HB3 H 1.858 0.02 2 666 61 61 ARG HG2 H 1.704 0.02 2 667 61 61 ARG HG3 H 1.779 0.02 2 668 61 61 ARG HD2 H 3.235 0.02 2 669 61 61 ARG HD3 H 3.235 0.02 2 670 61 61 ARG C C 174.298 0.1 1 671 61 61 ARG CA C 54.722 0.1 1 672 61 61 ARG CB C 33.114 0.1 1 673 61 61 ARG CG C 27.486 0.1 1 674 61 61 ARG CD C 43.469 0.1 1 675 61 61 ARG N N 121.063 0.2 1 676 62 62 GLU H H 9.338 0.02 1 677 62 62 GLU HA H 3.700 0.02 1 678 62 62 GLU HB2 H 1.940 0.02 2 679 62 62 GLU HB3 H 2.082 0.02 2 680 62 62 GLU HG2 H 2.445 0.02 2 681 62 62 GLU HG3 H 2.445 0.02 2 682 62 62 GLU C C 176.339 0.1 1 683 62 62 GLU CA C 59.346 0.1 1 684 62 62 GLU CB C 29.222 0.1 1 685 62 62 GLU CG C 38.074 0.1 1 686 62 62 GLU N N 118.814 0.2 1 687 63 63 GLY H H 9.135 0.02 1 688 63 63 GLY HA2 H 4.357 0.02 2 689 63 63 GLY HA3 H 3.869 0.02 2 690 63 63 GLY C C 173.413 0.1 1 691 63 63 GLY CA C 45.160 0.1 1 692 63 63 GLY N N 112.374 0.2 1 693 64 64 GLN H H 7.836 0.02 1 694 64 64 GLN HA H 4.500 0.02 1 695 64 64 GLN HB2 H 2.473 0.02 2 696 64 64 GLN HB3 H 2.135 0.02 2 697 64 64 GLN HG2 H 2.448 0.02 2 698 64 64 GLN HG3 H 2.448 0.02 2 699 64 64 GLN C C 173.544 0.1 1 700 64 64 GLN CA C 56.877 0.1 1 701 64 64 GLN CB C 31.013 0.1 1 702 64 64 GLN CG C 36.759 0.1 1 703 64 64 GLN N N 118.260 0.2 1 704 65 65 VAL H H 8.261 0.02 1 705 65 65 VAL HA H 4.394 0.02 1 706 65 65 VAL HB H 1.828 0.02 1 707 65 65 VAL HG1 H 0.866 0.02 2 708 65 65 VAL HG2 H 0.636 0.02 2 709 65 65 VAL C C 174.623 0.1 1 710 65 65 VAL CA C 62.381 0.1 1 711 65 65 VAL CB C 32.283 0.1 1 712 65 65 VAL CG1 C 21.668 0.1 2 713 65 65 VAL CG2 C 21.702 0.1 2 714 65 65 VAL N N 123.233 0.2 1 715 66 66 VAL H H 8.867 0.02 1 716 66 66 VAL HA H 4.381 0.02 1 717 66 66 VAL HB H 1.541 0.02 1 718 66 66 VAL HG1 H 0.303 0.02 2 719 66 66 VAL HG2 H 0.296 0.02 2 720 66 66 VAL C C 172.366 0.1 1 721 66 66 VAL CA C 57.865 0.1 1 722 66 66 VAL CB C 34.715 0.1 1 723 66 66 VAL CG1 C 20.979 0.1 2 724 66 66 VAL CG2 C 20.119 0.1 2 725 66 66 VAL N N 126.659 0.2 1 726 67 67 PRO HA H 4.840 0.02 1 727 67 67 PRO HB2 H 2.449 0.02 2 728 67 67 PRO HB3 H 1.791 0.02 2 729 67 67 PRO HG2 H 2.024 0.02 2 730 67 67 PRO HG3 H 2.018 0.02 2 731 67 67 PRO HD2 H 3.555 0.02 2 732 67 67 PRO HD3 H 3.856 0.02 2 733 67 67 PRO C C 177.603 0.1 1 734 67 67 PRO CA C 62.045 0.1 1 735 67 67 PRO CB C 32.470 0.1 1 736 67 67 PRO CG C 27.849 0.1 1 737 67 67 PRO CD C 51.746 0.1 1 738 68 68 VAL H H 8.053 0.02 1 739 68 68 VAL HA H 3.289 0.02 1 740 68 68 VAL HB H 1.736 0.02 1 741 68 68 VAL HG1 H 0.820 0.02 2 742 68 68 VAL HG2 H 0.815 0.02 2 743 68 68 VAL C C 176.080 0.1 1 744 68 68 VAL CA C 66.041 0.1 1 745 68 68 VAL CB C 32.516 0.1 1 746 68 68 VAL CG1 C 21.880 0.1 2 747 68 68 VAL CG2 C 20.862 0.1 2 748 68 68 VAL N N 125.622 0.2 1 749 69 69 GLY H H 8.874 0.02 1 750 69 69 GLY HA2 H 4.366 0.02 2 751 69 69 GLY HA3 H 3.545 0.02 2 752 69 69 GLY C C 173.129 0.1 1 753 69 69 GLY CA C 45.148 0.1 1 754 69 69 GLY N N 115.848 0.2 1 755 70 70 SER H H 7.706 0.02 1 756 70 70 SER HA H 4.505 0.02 1 757 70 70 SER HB2 H 3.660 0.02 2 758 70 70 SER HB3 H 3.866 0.02 2 759 70 70 SER C C 173.153 0.1 1 760 70 70 SER CA C 59.424 0.1 1 761 70 70 SER CB C 64.394 0.1 1 762 70 70 SER N N 116.342 0.2 1 763 71 71 THR H H 8.866 0.02 1 764 71 71 THR HA H 3.980 0.02 1 765 71 71 THR HB H 4.052 0.02 1 766 71 71 THR HG2 H 1.074 0.02 1 767 71 71 THR C C 172.338 0.1 1 768 71 71 THR CA C 65.143 0.1 1 769 71 71 THR CB C 68.896 0.1 1 770 71 71 THR CG2 C 23.389 0.1 1 771 71 71 THR N N 121.832 0.2 1 772 72 72 LEU H H 9.450 0.02 1 773 72 72 LEU HA H 4.771 0.02 1 774 72 72 LEU HB2 H 2.088 0.02 2 775 72 72 LEU HB3 H 2.088 0.02 2 776 72 72 LEU HG H 1.922 0.02 1 777 72 72 LEU HD2 H 0.931 0.02 2 778 72 72 LEU C C 175.241 0.1 1 779 72 72 LEU CA C 56.935 0.1 1 780 72 72 LEU CB C 46.257 0.1 1 781 72 72 LEU CG C 26.939 0.1 1 782 72 72 LEU CD1 C 26.039 0.1 2 783 72 72 LEU CD2 C 25.151 0.1 2 784 72 72 LEU N N 126.821 0.2 1 785 73 73 LEU H H 7.724 0.02 1 786 73 73 LEU HA H 5.182 0.02 1 787 73 73 LEU HB2 H 1.891 0.02 2 788 73 73 LEU HB3 H 1.891 0.02 2 789 73 73 LEU HG H 1.875 0.02 1 790 73 73 LEU HD1 H 0.926 0.02 2 791 73 73 LEU HD2 H 0.927 0.02 2 792 73 73 LEU C C 173.769 0.1 1 793 73 73 LEU CA C 54.290 0.1 1 794 73 73 LEU CB C 46.830 0.1 1 795 73 73 LEU CG C 26.984 0.1 1 796 73 73 LEU CD1 C 28.639 0.1 2 797 73 73 LEU CD2 C 27.992 0.1 2 798 73 73 LEU N N 113.608 0.2 1 799 74 74 GLN H H 8.474 0.02 1 800 74 74 GLN HA H 5.200 0.02 1 801 74 74 GLN HB2 H 1.903 0.02 2 802 74 74 GLN HB3 H 1.903 0.02 2 803 74 74 GLN HG2 H 2.166 0.02 2 804 74 74 GLN HG3 H 2.098 0.02 2 805 74 74 GLN C C 174.275 0.1 1 806 74 74 GLN CA C 54.881 0.1 1 807 74 74 GLN CB C 32.036 0.1 1 808 74 74 GLN CG C 34.199 0.1 1 809 74 74 GLN N N 119.726 0.2 1 810 75 75 ILE H H 9.372 0.02 1 811 75 75 ILE HA H 4.800 0.02 1 812 75 75 ILE HB H 1.697 0.02 1 813 75 75 ILE HG12 H 1.569 0.02 2 814 75 75 ILE HG13 H 0.692 0.02 2 815 75 75 ILE HG2 H 0.460 0.02 1 816 75 75 ILE HD1 H 0.553 0.02 1 817 75 75 ILE C C 172.508 0.1 1 818 75 75 ILE CA C 60.538 0.1 1 819 75 75 ILE CB C 42.383 0.1 1 820 75 75 ILE CG1 C 28.643 0.1 1 821 75 75 ILE CG2 C 17.136 0.1 1 822 75 75 ILE CD1 C 13.399 0.1 1 823 75 75 ILE N N 125.327 0.2 1 824 76 76 ASP H H 9.383 0.02 1 825 76 76 ASP HA H 5.182 0.02 1 826 76 76 ASP HB2 H 2.783 0.02 2 827 76 76 ASP HB3 H 2.491 0.02 2 828 76 76 ASP C C 175.284 0.1 1 829 76 76 ASP CA C 54.084 0.1 1 830 76 76 ASP CB C 42.315 0.1 1 831 76 76 ASP N N 129.475 0.2 1 832 77 77 THR H H 8.197 0.02 1 833 77 77 THR HA H 4.481 0.02 1 834 77 77 THR C C 177.943 0.1 1 835 77 77 THR CA C 62.933 0.1 1 836 77 77 THR CB C 71.084 0.1 1 837 77 77 THR N N 124.845 0.2 1 stop_ save_